N-(3-methylphenyl)-2-sulfanylacetamide

C9H11NOS — CID 571970

IUPACN-(3-methylphenyl)-2-sulfanylacetamide
SMILESCc1cccc(NC(=O)CS)c1
InChIInChI=1S/C9H11NOS/c1-7-3-2-4-8(5-7)10-9(11)6-12/h2-5,12H,6H2,1H3,(H,10,11)
InChIKeyDTIAYBYJXZBQDD-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.86
Rot. Bonds2

About N-(3-methylphenyl)-2-sulfanylacetamide

N-(3-methylphenyl)-2-sulfanylacetamide (PubChem CID 571970) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-sulfanylacetamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-sulfanylacetamide
PubChem CID571970
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC NameN-(3-methylphenyl)-2-sulfanylacetamide
SMILESCc1cccc(NC(=O)CS)c1
InChIInChI=1S/C9H11NOS/c1-7-3-2-4-8(5-7)10-9(11)6-12/h2-5,12H,6H2,1H3,(H,10,11)
InChIKeyDTIAYBYJXZBQDD-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-sulfanylacetamide?
The IUPAC name of N-(3-methylphenyl)-2-sulfanylacetamide (CID 571970) is N-(3-methylphenyl)-2-sulfanylacetamide.
What is the SMILES notation for N-(3-methylphenyl)-2-sulfanylacetamide?
The canonical SMILES for N-(3-methylphenyl)-2-sulfanylacetamide is Cc1cccc(NC(=O)CS)c1.
What is the InChIKey of N-(3-methylphenyl)-2-sulfanylacetamide?
The InChIKey is DTIAYBYJXZBQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-7-3-2-4-8(5-7)10-9(11)6-12/h2-5,12H,6H2,1H3,(H,10,11).
What are the key properties of N-(3-methylphenyl)-2-sulfanylacetamide?
N-(3-methylphenyl)-2-sulfanylacetamide has a molecular weight of 181.26 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-sulfanylacetamide is sourced from PubChem (CID 571970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).