3,5-dimethyl-1-benzothiophene-7-thiol

C10H10S2 — CID 131098252

IUPAC3,5-dimethyl-1-benzothiophene-7-thiol
SMILESCc1cc(S)c2scc(C)c2c1
InChIInChI=1S/C10H10S2/c1-6-3-8-7(2)5-12-10(8)9(11)4-6/h3-5,11H,1-2H3
InChIKeyIIDWJJAUPYYTPD-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.81
Rot. Bonds

About 3,5-dimethyl-1-benzothiophene-7-thiol

3,5-dimethyl-1-benzothiophene-7-thiol (PubChem CID 131098252) has the molecular formula C10H10S2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 3,5-dimethyl-1-benzothiophene-7-thiol.

Molecular Properties

Compound Name3,5-dimethyl-1-benzothiophene-7-thiol
PubChem CID131098252
Molecular FormulaC10H10S2
Molecular Weight194.32 g/mol
Exact Mass194.02
IUPAC Name3,5-dimethyl-1-benzothiophene-7-thiol
SMILESCc1cc(S)c2scc(C)c2c1
InChIInChI=1S/C10H10S2/c1-6-3-8-7(2)5-12-10(8)9(11)4-6/h3-5,11H,1-2H3
InChIKeyIIDWJJAUPYYTPD-UHFFFAOYSA-N
XLogP3.81
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,5-dimethyl-1-benzothiophene-7-thiol 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 3,5-dimethyl-1-benzothiophene-7-thiol?
The IUPAC name of 3,5-dimethyl-1-benzothiophene-7-thiol (CID 131098252) is 3,5-dimethyl-1-benzothiophene-7-thiol.
What is the SMILES notation for 3,5-dimethyl-1-benzothiophene-7-thiol?
The canonical SMILES for 3,5-dimethyl-1-benzothiophene-7-thiol is Cc1cc(S)c2scc(C)c2c1.
What is the InChIKey of 3,5-dimethyl-1-benzothiophene-7-thiol?
The InChIKey is IIDWJJAUPYYTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10S2/c1-6-3-8-7(2)5-12-10(8)9(11)4-6/h3-5,11H,1-2H3.
What are the key properties of 3,5-dimethyl-1-benzothiophene-7-thiol?
3,5-dimethyl-1-benzothiophene-7-thiol has a molecular weight of 194.32 g/mol, XLogP of 3.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-benzothiophene-7-thiol is sourced from PubChem (CID 131098252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).