N-[3-(sulfanylmethyl)phenyl]acetamide

C9H11NOS — CID 17308

IUPACN-[3-(sulfanylmethyl)phenyl]acetamide
SMILESCC(=O)Nc1cccc(CS)c1
InChIInChI=1S/C9H11NOS/c1-7(11)10-9-4-2-3-8(5-9)6-12/h2-5,12H,6H2,1H3,(H,10,11)
InChIKeyXKSHGBQHPUBJLB-UHFFFAOYSA-N
MW181.26 g/mol
LogP2.07
Rot. Bonds2

About N-[3-(sulfanylmethyl)phenyl]acetamide

N-[3-(sulfanylmethyl)phenyl]acetamide (PubChem CID 17308) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is N-[3-(sulfanylmethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-(sulfanylmethyl)phenyl]acetamide
PubChem CID17308
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC NameN-[3-(sulfanylmethyl)phenyl]acetamide
SMILESCC(=O)Nc1cccc(CS)c1
InChIInChI=1S/C9H11NOS/c1-7(11)10-9-4-2-3-8(5-9)6-12/h2-5,12H,6H2,1H3,(H,10,11)
InChIKeyXKSHGBQHPUBJLB-UHFFFAOYSA-N
XLogP2.07
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(aminomethyl)phenyl]acetamide;hydrochloride
CID 2760945
N-[3-(ethylaminomethyl)phenyl]acetamide
CID 43601248
N-(3-acetamidophenyl)-2-sulfanylacetamide
CID 60650093
1-[3-(sulfanylmethyl)phenyl]ethanone
CID 56991195
(2R)-3-(3-acetamidophenyl)-2-aminopropanoic acid
CID 135331594
N-[3-(propan-2-ylsulfinylmethyl)phenyl]acetamide
CID 89451371
N-[3-(benzenesulfinylmethyl)phenyl]acetamide
CID 166180703
N-phenyl-3-(sulfanylmethyl)benzamide
CID 18007783
N-(3-methylphenyl)acetamide
CID 10843
2-acetamido-N-(3-ethylphenyl)-3-sulfanylpropanamide
CID 107769022
N-[3-(2-bromo-4-methylpentyl)phenyl]acetamide
CID 82255064
N-(3-ethylphenyl)acetamide;N-propylbutan-1-amine
CID 70391748

Frequently Asked Questions

What is the IUPAC name of N-[3-(sulfanylmethyl)phenyl]acetamide?
The IUPAC name of N-[3-(sulfanylmethyl)phenyl]acetamide (CID 17308) is N-[3-(sulfanylmethyl)phenyl]acetamide.
What is the SMILES notation for N-[3-(sulfanylmethyl)phenyl]acetamide?
The canonical SMILES for N-[3-(sulfanylmethyl)phenyl]acetamide is CC(=O)Nc1cccc(CS)c1.
What is the InChIKey of N-[3-(sulfanylmethyl)phenyl]acetamide?
The InChIKey is XKSHGBQHPUBJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-7(11)10-9-4-2-3-8(5-9)6-12/h2-5,12H,6H2,1H3,(H,10,11).
What are the key properties of N-[3-(sulfanylmethyl)phenyl]acetamide?
N-[3-(sulfanylmethyl)phenyl]acetamide has a molecular weight of 181.26 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(sulfanylmethyl)phenyl]acetamide is sourced from PubChem (CID 17308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).