3-Phenylthiopropan-2-one
IUPAC: 1-phenylsulfanylpropan-2-one
Plain text
Chemfused. (2026). 3-Phenylthiopropan-2-one, CAS 5042-53-5. Retrieved 2026-04-28 from https://chemfused.com/cas/5042-53-5
BibTeX
@misc{chemfused-cas-5042535,
title = {3-Phenylthiopropan-2-one, CAS 5042-53-5},
author = {Chemfused},
year = {2026},
url = {https://chemfused.com/cas/5042-53-5},
urldate = {2026-04-28}
}
3-Phenylthiopropan-2-one (CAS 5042-53-5) is a chemical compound with molecular formula C9H10OS and molecular weight 166.24 g/mol . GHS signal word: Warning. Hazard classifications: Health Hazard.
What is 3-Phenylthiopropan-2-one?
- Molecular Formula
- C9H10OS
- Molecular Weight
- 166.24 g/mol
Structure Identifiers
- SMILES
- CC(=O)CSC1=CC=CC=C1
- InChI
- InChI=1S/C9H10OS/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6H,7H2,1H3
- InChIKey
- XREBEJBUPRGGTB-UHFFFAOYSA-N
Properties
Computed
Calculated molecular descriptors used in drug design and computational chemistry.
- Exact Mass
- 166.0452 Da
- XLogP
- 2.20
- TPSA
- 42.4 Ų
- H-Bond Donors
- 0
- H-Bond Acceptors
- 2
- Complexity
- 128
- Formal Charge
- 0
Safety information
Signal Word
GHS Pictograms
GHS07
Hazard Statements
- H302 Harmful if swallowed
Precautionary Statements
- P261 Avoid breathing dust/fume/gas/mist/vapours/spray
- P264 Wash thoroughly after handling
- P270 Do not eat, drink or smoke when using this product
- P271 Use only outdoors or in a well-ventilated area
- P280 Wear protective gloves/protective clothing/eye protection/face protection
- P302+P352 IF ON SKIN: Wash with soap and water
- P304+P340 IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
- P305+P351+P338 IF IN EYES: Rinse continuously with water for several minutes. Remove contact lenses if present and easy to do, continue rinsing
- P321 Specific treatment (see supplemental first aid instructions on this label)
- P330 Rinse mouth
- P403+P233 Store in a well-ventilated place. Keep container tightly closed
- P405 Store locked up
- P501 Dispose of contents/container to an approved waste disposal plant
Synonyms (32)
- G85830
- PS-6099
- FAA04253
- NSC60970
- SY167703
- 5042-53-5
- BBL100143
- NSC-60970
- STL511383
- Z19751394
- CS-0453137
- ST51041791
- EN300-30853
- SCHEMBL7407
- MFCD00014992
- AKOS005255497
- DTXSID60289455
- RefChem:911619
- 1-phenylthioacetone
- (PHENYLTHIO)PROPANONE
- (Phenylsulphanyl)acetone
- 3-phenylthiopropan-2-one
- ghl.PD_Mitscher_leg0.697
- 1-(phenylsulfanyl)acetone
- 1-(Phenylthio)-2-propanone
- 1-(Phenylthio)propan-2-one
- XREBEJBUPRGGTB-UHFFFAOYSA-N
- 1-phenylsulfanylpropan-2-one
- 2-Propanone, 1-(phenylthio)-
- 1-phenylsulfanyl-propan-2-one
- 1-(phenylsulfanyl)propan-2-one
- 1-(Phenylsulphanyl)propan-2-one
Frequently asked questions
What is the CAS number of 3-Phenylthiopropan-2-one?
The CAS Registry Number for 3-Phenylthiopropan-2-one is 5042-53-5.
What is the IUPAC name of 3-Phenylthiopropan-2-one?
The IUPAC name of 3-Phenylthiopropan-2-one is 1-phenylsulfanylpropan-2-one.
What is the molecular formula of 3-Phenylthiopropan-2-one?
3-Phenylthiopropan-2-one has the molecular formula C9H10OS and a molecular weight of 166.24 g/mol.
What is the SMILES notation for 3-Phenylthiopropan-2-one?
The SMILES notation for 3-Phenylthiopropan-2-one is CC(=O)CSC1=CC=CC=C1.
Is 3-Phenylthiopropan-2-one hazardous?
3-Phenylthiopropan-2-one carries the following GHS hazard classifications: Health Hazard. Signal word: Warning.
What are other names for 3-Phenylthiopropan-2-one?
3-Phenylthiopropan-2-one is also known as (Phenylsulphanyl)acetone, (PHENYLTHIO)PROPANONE, 1-(phenylsulfanyl)acetone, 1-(phenylsulfanyl)propan-2-one, 1-(Phenylsulphanyl)propan-2-one.
Data sourced from PubChem CID 247129. Last updated .
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