S-methyl 5-methyl-1-benzothiophene-2-carbothioate

C11H10OS2 — CID 118424955

IUPACS-methyl 5-methyl-1-benzothiophene-2-carbothioate
SMILESCSC(=O)c1cc2cc(C)ccc2s1
InChIInChI=1S/C11H10OS2/c1-7-3-4-9-8(5-7)6-10(14-9)11(12)13-2/h3-6H,1-2H3
InChIKeyRMLMINNDRJSIGH-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.71
Rot. Bonds1

About S-methyl 5-methyl-1-benzothiophene-2-carbothioate

S-methyl 5-methyl-1-benzothiophene-2-carbothioate (PubChem CID 118424955) has the molecular formula C11H10OS2 and a molecular weight of 222.33 g/mol. Its IUPAC name is S-methyl 5-methyl-1-benzothiophene-2-carbothioate.

Molecular Properties

Compound NameS-methyl 5-methyl-1-benzothiophene-2-carbothioate
PubChem CID118424955
Molecular FormulaC11H10OS2
Molecular Weight222.33 g/mol
Exact Mass222.02
IUPAC NameS-methyl 5-methyl-1-benzothiophene-2-carbothioate
SMILESCSC(=O)c1cc2cc(C)ccc2s1
InChIInChI=1S/C11H10OS2/c1-7-3-4-9-8(5-7)6-10(14-9)11(12)13-2/h3-6H,1-2H3
InChIKeyRMLMINNDRJSIGH-UHFFFAOYSA-N
XLogP3.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-methyl 5-methyl-1-benzothiophene-2-carbothioate 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 S-methyl 5-methyl-1-benzothiophene-2-carbothioate?
The IUPAC name of S-methyl 5-methyl-1-benzothiophene-2-carbothioate (CID 118424955) is S-methyl 5-methyl-1-benzothiophene-2-carbothioate.
What is the SMILES notation for S-methyl 5-methyl-1-benzothiophene-2-carbothioate?
The canonical SMILES for S-methyl 5-methyl-1-benzothiophene-2-carbothioate is CSC(=O)c1cc2cc(C)ccc2s1.
What is the InChIKey of S-methyl 5-methyl-1-benzothiophene-2-carbothioate?
The InChIKey is RMLMINNDRJSIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10OS2/c1-7-3-4-9-8(5-7)6-10(14-9)11(12)13-2/h3-6H,1-2H3.
What are the key properties of S-methyl 5-methyl-1-benzothiophene-2-carbothioate?
S-methyl 5-methyl-1-benzothiophene-2-carbothioate has a molecular weight of 222.33 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 5-methyl-1-benzothiophene-2-carbothioate is sourced from PubChem (CID 118424955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).