1-[3-(sulfanylmethyl)phenyl]ethanone

C9H10OS — CID 56991195

IUPAC1-[3-(sulfanylmethyl)phenyl]ethanone
SMILESCC(=O)c1cccc(CS)c1
InChIInChI=1S/C9H10OS/c1-7(10)9-4-2-3-8(5-9)6-11/h2-5,11H,6H2,1H3
InChIKeyGTMRYNAAGYHLJW-UHFFFAOYSA-N
MW166.24 g/mol
LogP2.32
Rot. Bonds2

About 1-[3-(sulfanylmethyl)phenyl]ethanone

1-[3-(sulfanylmethyl)phenyl]ethanone (PubChem CID 56991195) has the molecular formula C9H10OS and a molecular weight of 166.24 g/mol. Its IUPAC name is 1-[3-(sulfanylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(sulfanylmethyl)phenyl]ethanone
PubChem CID56991195
Molecular FormulaC9H10OS
Molecular Weight166.24 g/mol
Exact Mass166.05
IUPAC Name1-[3-(sulfanylmethyl)phenyl]ethanone
SMILESCC(=O)c1cccc(CS)c1
InChIInChI=1S/C9H10OS/c1-7(10)9-4-2-3-8(5-9)6-11/h2-5,11H,6H2,1H3
InChIKeyGTMRYNAAGYHLJW-UHFFFAOYSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-acetylphenyl)propan-2-one
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3-(sulfanylmethyl)benzamide
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1-[4-[[4-[(3-acetylphenyl)methyl]phenyl]methyl]phenyl]ethanone
CID 101265569
1-(3-prop-2-ynylphenyl)ethanone
CID 45086131
5-(3-acetylphenyl)pentan-2-one
CID 11052734
1-[3-[(3-chlorophenyl)methyl]phenyl]ethanone
CID 10705500
(2R)-3-(3-acetylphenyl)-2-aminopropanoic acid
CID 150517437
1-[3-[(2,5-dimethylpyrrol-1-yl)methyl]phenyl]ethanone
CID 135176722
1-[3-(cyclobutylmethyl)phenyl]ethanone
CID 115017585
N-phenyl-3-(sulfanylmethyl)benzamide
CID 18007783
1-[3-(methoxymethyl)phenyl]ethanone;1-[4-(methoxymethyl)phenyl]ethanone
CID 54297695

Frequently Asked Questions

What is the IUPAC name of 1-[3-(sulfanylmethyl)phenyl]ethanone?
The IUPAC name of 1-[3-(sulfanylmethyl)phenyl]ethanone (CID 56991195) is 1-[3-(sulfanylmethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(sulfanylmethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-(sulfanylmethyl)phenyl]ethanone is CC(=O)c1cccc(CS)c1.
What is the InChIKey of 1-[3-(sulfanylmethyl)phenyl]ethanone?
The InChIKey is GTMRYNAAGYHLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS/c1-7(10)9-4-2-3-8(5-9)6-11/h2-5,11H,6H2,1H3.
What are the key properties of 1-[3-(sulfanylmethyl)phenyl]ethanone?
1-[3-(sulfanylmethyl)phenyl]ethanone has a molecular weight of 166.24 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(sulfanylmethyl)phenyl]ethanone is sourced from PubChem (CID 56991195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).