methyl N-(2-sulfanylphenyl)ethanimidothioate

C9H11NS2 — CID 154519785

IUPACmethyl N-(2-sulfanylphenyl)ethanimidothioate
SMILESCS/C(C)=N/c1ccccc1S
InChIInChI=1S/C9H11NS2/c1-7(12-2)10-8-5-3-4-6-9(8)11/h3-6,11H,1-2H3/b10-7+
InChIKeyYLLISVCOFBNBKW-JXMROGBWSA-N
MW197.33 g/mol
LogP3.39
Rot. Bonds1

About methyl N-(2-sulfanylphenyl)ethanimidothioate

methyl N-(2-sulfanylphenyl)ethanimidothioate (PubChem CID 154519785) has the molecular formula C9H11NS2 and a molecular weight of 197.33 g/mol. Its IUPAC name is methyl N-(2-sulfanylphenyl)ethanimidothioate.

Molecular Properties

Compound Namemethyl N-(2-sulfanylphenyl)ethanimidothioate
PubChem CID154519785
Molecular FormulaC9H11NS2
Molecular Weight197.33 g/mol
Exact Mass197.03
IUPAC Namemethyl N-(2-sulfanylphenyl)ethanimidothioate
SMILESCS/C(C)=N/c1ccccc1S
InChIInChI=1S/C9H11NS2/c1-7(12-2)10-8-5-3-4-6-9(8)11/h3-6,11H,1-2H3/b10-7+
InChIKeyYLLISVCOFBNBKW-JXMROGBWSA-N
XLogP3.39
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.33
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl N-(2-sulfanylphenyl)ethanimidothioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-(2-sulfanylphenyl)ethanimidothioate?
The IUPAC name of methyl N-(2-sulfanylphenyl)ethanimidothioate (CID 154519785) is methyl N-(2-sulfanylphenyl)ethanimidothioate.
What is the SMILES notation for methyl N-(2-sulfanylphenyl)ethanimidothioate?
The canonical SMILES for methyl N-(2-sulfanylphenyl)ethanimidothioate is CS/C(C)=N/c1ccccc1S.
What is the InChIKey of methyl N-(2-sulfanylphenyl)ethanimidothioate?
The InChIKey is YLLISVCOFBNBKW-JXMROGBWSA-N. The full InChI is InChI=1S/C9H11NS2/c1-7(12-2)10-8-5-3-4-6-9(8)11/h3-6,11H,1-2H3/b10-7+.
What are the key properties of methyl N-(2-sulfanylphenyl)ethanimidothioate?
methyl N-(2-sulfanylphenyl)ethanimidothioate has a molecular weight of 197.33 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-sulfanylphenyl)ethanimidothioate is sourced from PubChem (CID 154519785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).