N-(3-methylsulfanylphenyl)-2-sulfanylacetamide

C9H11NOS2 — CID 54336720

IUPACN-(3-methylsulfanylphenyl)-2-sulfanylacetamide
SMILESCSc1cccc(NC(=O)CS)c1
InChIInChI=1S/C9H11NOS2/c1-13-8-4-2-3-7(5-8)10-9(11)6-12/h2-5,12H,6H2,1H3,(H,10,11)
InChIKeyTVZKWJCXBZTIEA-UHFFFAOYSA-N
MW213.33 g/mol
LogP2.28
Rot. Bonds3

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

N-(3-methylsulfanylphenyl)-2-sulfanylacetamide (PubChem CID 54336720) has the molecular formula C9H11NOS2 and a molecular weight of 213.33 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-2-sulfanylacetamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-2-sulfanylacetamide
PubChem CID54336720
Molecular FormulaC9H11NOS2
Molecular Weight213.33 g/mol
Exact Mass213.03
IUPAC NameN-(3-methylsulfanylphenyl)-2-sulfanylacetamide
SMILESCSc1cccc(NC(=O)CS)c1
InChIInChI=1S/C9H11NOS2/c1-13-8-4-2-3-7(5-8)10-9(11)6-12/h2-5,12H,6H2,1H3,(H,10,11)
InChIKeyTVZKWJCXBZTIEA-UHFFFAOYSA-N
XLogP2.28
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.33
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-methylsulfanylphenyl)carbamothioic S-acid
CID 154169667
2-isocyano-N-(3-methylsulfanylphenyl)acetamide
CID 108814742
4-(3-methylsulfanylanilino)-4-oxobutanoate
CID 4085618
2-azido-N-(3-methylsulfanylphenyl)acetamide
CID 52940390
2-(4-methylphenyl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 738709
N-(3-acetamidophenyl)-2-sulfanylacetamide
CID 60650093
6-(3-methylsulfanylanilino)-6-oxohexanoic acid
CID 43529412
4-amino-N-(3-methylsulfanylphenyl)butanamide;hydrochloride
CID 119262097
3-(ethylamino)-N-(3-methylsulfanylphenyl)propanamide
CID 62831539
2-butylsulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 112781325
N-(3-methylsulfanylphenyl)-2-(2H-tetrazol-5-yl)acetamide
CID 110499506
2-(4-carbamothioylphenyl)-N-(3-methylsulfanylphenyl)acetamide
CID 63589779

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-2-sulfanylacetamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-2-sulfanylacetamide (CID 54336720) is N-(3-methylsulfanylphenyl)-2-sulfanylacetamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-2-sulfanylacetamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-2-sulfanylacetamide is CSc1cccc(NC(=O)CS)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-2-sulfanylacetamide?
The InChIKey is TVZKWJCXBZTIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS2/c1-13-8-4-2-3-7(5-8)10-9(11)6-12/h2-5,12H,6H2,1H3,(H,10,11).
What are the key properties of N-(3-methylsulfanylphenyl)-2-sulfanylacetamide?
N-(3-methylsulfanylphenyl)-2-sulfanylacetamide has a molecular weight of 213.33 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-2-sulfanylacetamide is sourced from PubChem (CID 54336720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).