3-(sulfanylmethyl)benzamide

C8H9NOS — CID 118350806

IUPAC3-(sulfanylmethyl)benzamide
SMILESNC(=O)c1cccc(CS)c1
InChIInChI=1S/C8H9NOS/c9-8(10)7-3-1-2-6(4-7)5-11/h1-4,11H,5H2,(H2,9,10)
InChIKeyVAKDSVBVTDRSOU-UHFFFAOYSA-N
MW167.23 g/mol
LogP1.22
Rot. Bonds2

About 3-(sulfanylmethyl)benzamide

3-(sulfanylmethyl)benzamide (PubChem CID 118350806) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is 3-(sulfanylmethyl)benzamide.

Molecular Properties

Compound Name3-(sulfanylmethyl)benzamide
PubChem CID118350806
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name3-(sulfanylmethyl)benzamide
SMILESNC(=O)c1cccc(CS)c1
InChIInChI=1S/C8H9NOS/c9-8(10)7-3-1-2-6(4-7)5-11/h1-4,11H,5H2,(H2,9,10)
InChIKeyVAKDSVBVTDRSOU-UHFFFAOYSA-N
XLogP1.22
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(sulfanylmethyl)benzamide 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-(sulfanylmethyl)phenyl]ethanone
CID 56991195
3-benzylbenzamide;hydrochloride
CID 159409318
3-(2-methylpropyl)benzamide
CID 23130390
3-[(carbamoylamino)methyl]benzamide
CID 166184789
N-phenyl-3-(sulfanylmethyl)benzamide
CID 18007783
methane;3-(3-oxopropyl)benzamide
CID 178062718
3-[(dimethylamino)methyl]benzamide;hydrochloride
CID 68818367
3-(12-amino-12-oxododecyl)benzamide
CID 19832819
3-(azidomethyl)benzamide
CID 61374948
3-[3-(hydroxyamino)-3-oxopropyl]benzamide
CID 141465309
[3-(3-carbamoylphenyl)-2-methylpropyl] 2-methylpropanoate
CID 137432073
3-[(3-aminopropanoylamino)methyl]benzamide
CID 61274334

Frequently Asked Questions

What is the IUPAC name of 3-(sulfanylmethyl)benzamide?
The IUPAC name of 3-(sulfanylmethyl)benzamide (CID 118350806) is 3-(sulfanylmethyl)benzamide.
What is the SMILES notation for 3-(sulfanylmethyl)benzamide?
The canonical SMILES for 3-(sulfanylmethyl)benzamide is NC(=O)c1cccc(CS)c1.
What is the InChIKey of 3-(sulfanylmethyl)benzamide?
The InChIKey is VAKDSVBVTDRSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c9-8(10)7-3-1-2-6(4-7)5-11/h1-4,11H,5H2,(H2,9,10).
What are the key properties of 3-(sulfanylmethyl)benzamide?
3-(sulfanylmethyl)benzamide has a molecular weight of 167.23 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(sulfanylmethyl)benzamide is sourced from PubChem (CID 118350806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).