1-(3-Sulfanylphenyl)ethan-1-one

HCID 4713207

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 35337-69-0
Standard SMILES: CC(=O)c1cccc(S)c1
InChIKey: XWCOVMFKJYATHS-UHFFFAOYSA-N
Molecular formula: C8H8OS
Average molar mass: 152.22 g/mol
Monoisotopic mass: 152.02958605

Names & identifiers

Preferred name: 1-(3-Sulfanylphenyl)ethan-1-one
IUPAC: 1-(3-sulfanylphenyl)ethanone
English name: 3'-Mercaptoacetophenone
Molecular weight: 0

Names & synonyms

1-(3-sulfanylphenyl)ethan-1-one3814-19-51-(3-sulfanylphenyl)ethanone3'-Mercaptoacetophenone35337-69-03-acetylthiophenol1-(3-mercaptophenyl)ethanoneSCHEMBL2199781SCHEMBL26427561-(3-Mercapto-phenyl)-ethanoneDTXSID90405767XWCOVMFKJYATHS-UHFFFAOYSA-N

Show more names

3-Acetylbenzenethiol

DAA81419MFCD19982357EN300-80937

Database identifiers

CAS: 35337-69-0、3814-19-5
PubChem CID: 4713207
DTXSID: DTXSID90405767
EC Number: 197-280-0
Nikkaji: J137.002B

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 18.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 133

Related reactions

6 records

New reaction record

HRID 316650As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 689258As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 1011567As productuspto-grants-2011_07

HRID 1011568As reactantuspto-grants-2011_07

HRID 1011569As reactantuspto-grants-2011_07

HRID 1202115As productTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

Compound notes

Loading…