5-acetyl-2-sulfanylbenzamide

C9H9NO2S — CID 22351950

IUPAC5-acetyl-2-sulfanylbenzamide
SMILESCC(=O)c1ccc(S)c(C(N)=O)c1
InChIInChI=1S/C9H9NO2S/c1-5(11)6-2-3-8(13)7(4-6)9(10)12/h2-4,13H,1H3,(H2,10,12)
InChIKeyMSOSTCBAMDIHNW-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.28
Rot. Bonds2

About 5-acetyl-2-sulfanylbenzamide

5-acetyl-2-sulfanylbenzamide (PubChem CID 22351950) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 5-acetyl-2-sulfanylbenzamide.

Molecular Properties

Compound Name5-acetyl-2-sulfanylbenzamide
PubChem CID22351950
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name5-acetyl-2-sulfanylbenzamide
SMILESCC(=O)c1ccc(S)c(C(N)=O)c1
InChIInChI=1S/C9H9NO2S/c1-5(11)6-2-3-8(13)7(4-6)9(10)12/h2-4,13H,1H3,(H2,10,12)
InChIKeyMSOSTCBAMDIHNW-UHFFFAOYSA-N
XLogP1.28
TPSA60.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-acetyl-2-sulfanylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3,4-bis(sulfanyl)phenyl]ethanone
CID 158371144
5-acetyl-2-[(4-acetyl-2-carbamoylphenyl)disulfanyl]benzamide
CID 22351683
sodium 1-(3-methyl-4-sulfanylphenyl)ethanone
CID 22351836
3,4-diacetylbenzamide
CID 70447380
5-acetyl-2-sulfanylbenzonitrile
CID 22351660
sodium 5-acetyl-2-sulfanylbenzenesulfonyl chloride
CID 22351930
sodium 2-sulfanylbenzene-1,3,5-tricarboxamide
CID 22351625
zinc 1-(3,5-diacetyl-4-sulfanylphenyl)ethanone
CID 22351834
5-ethanethioyl-2-fluorobenzamide
CID 143472419
3-methoxycarbonyl-4-sulfanylbenzoic acid
CID 91874282
1-(4-acetyl-3-prop-1-en-2-ylphenyl)ethanone
CID 143618771
4-methyl-2-sulfanylbenzamide
CID 89156088

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-sulfanylbenzamide?
The IUPAC name of 5-acetyl-2-sulfanylbenzamide (CID 22351950) is 5-acetyl-2-sulfanylbenzamide.
What is the SMILES notation for 5-acetyl-2-sulfanylbenzamide?
The canonical SMILES for 5-acetyl-2-sulfanylbenzamide is CC(=O)c1ccc(S)c(C(N)=O)c1.
What is the InChIKey of 5-acetyl-2-sulfanylbenzamide?
The InChIKey is MSOSTCBAMDIHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-5(11)6-2-3-8(13)7(4-6)9(10)12/h2-4,13H,1H3,(H2,10,12).
What are the key properties of 5-acetyl-2-sulfanylbenzamide?
5-acetyl-2-sulfanylbenzamide has a molecular weight of 195.24 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-sulfanylbenzamide is sourced from PubChem (CID 22351950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).