3-ethoxy-5-methyl-1-benzothiophene-4-thiol

C11H12OS2 — CID 130970957

IUPAC3-ethoxy-5-methyl-1-benzothiophene-4-thiol
SMILESCCOc1csc2ccc(C)c(S)c12
InChIInChI=1S/C11H12OS2/c1-3-12-8-6-14-9-5-4-7(2)11(13)10(8)9/h4-6,13H,3H2,1-2H3
InChIKeyOMGWFCYSPNPZCL-UHFFFAOYSA-N
MW224.35 g/mol
LogP3.90
Rot. Bonds2

About 3-ethoxy-5-methyl-1-benzothiophene-4-thiol

3-ethoxy-5-methyl-1-benzothiophene-4-thiol (PubChem CID 130970957) has the molecular formula C11H12OS2 and a molecular weight of 224.35 g/mol. Its IUPAC name is 3-ethoxy-5-methyl-1-benzothiophene-4-thiol.

Molecular Properties

Compound Name3-ethoxy-5-methyl-1-benzothiophene-4-thiol
PubChem CID130970957
Molecular FormulaC11H12OS2
Molecular Weight224.35 g/mol
Exact Mass224.03
IUPAC Name3-ethoxy-5-methyl-1-benzothiophene-4-thiol
SMILESCCOc1csc2ccc(C)c(S)c12
InChIInChI=1S/C11H12OS2/c1-3-12-8-6-14-9-5-4-7(2)11(13)10(8)9/h4-6,13H,3H2,1-2H3
InChIKeyOMGWFCYSPNPZCL-UHFFFAOYSA-N
XLogP3.90
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-ethoxy-5-methyl-1-benzothiophene-4-thiol with MolForge

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

Launch Full Analysis

Related Compounds

3-ethoxy-4-fluoro-5-methyl-1-benzothiophene
CID 130951877
5-ethoxy-3-fluoro-1-benzothiophene-4-thiol
CID 130792743
3-ethoxy-6-sulfanyl-1-benzothiophen-4-ol
CID 131146666
4-bromo-3-ethoxy-6-methyl-1-benzothiophene
CID 131138210
4-ethoxy-3-methyl-1-benzothiophene-7-thiol
CID 130840116
5-chloro-3-ethoxy-1-benzothiophene
CID 119095235
2-amino-4-ethoxy-1-benzothiophene-3-thiol
CID 130816645
3-bromo-4,5-dimethyl-1-benzothiophene
CID 82387657
3-methyl-5-nitro-1-benzothiophene-4-thiol
CID 131219022
3-ethoxy-5-nitro-1-benzothiophene
CID 119081996
4-chloro-3-ethoxy-1-benzothiophen-7-ol
CID 131060322
2-amino-3,6-diethoxybenzenethiol
CID 65053438

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-methyl-1-benzothiophene-4-thiol?
The IUPAC name of 3-ethoxy-5-methyl-1-benzothiophene-4-thiol (CID 130970957) is 3-ethoxy-5-methyl-1-benzothiophene-4-thiol.
What is the SMILES notation for 3-ethoxy-5-methyl-1-benzothiophene-4-thiol?
The canonical SMILES for 3-ethoxy-5-methyl-1-benzothiophene-4-thiol is CCOc1csc2ccc(C)c(S)c12.
What is the InChIKey of 3-ethoxy-5-methyl-1-benzothiophene-4-thiol?
The InChIKey is OMGWFCYSPNPZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS2/c1-3-12-8-6-14-9-5-4-7(2)11(13)10(8)9/h4-6,13H,3H2,1-2H3.
What are the key properties of 3-ethoxy-5-methyl-1-benzothiophene-4-thiol?
3-ethoxy-5-methyl-1-benzothiophene-4-thiol has a molecular weight of 224.35 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-methyl-1-benzothiophene-4-thiol is sourced from PubChem (CID 130970957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).