6-ethyl-3-methylsulfanyl-1-benzothiophene-4-thiol

C11H12S3 — CID 131196362

IUPAC6-ethyl-3-methylsulfanyl-1-benzothiophene-4-thiol
SMILESCCc1cc(S)c2c(SC)csc2c1
InChIInChI=1S/C11H12S3/c1-3-7-4-8(12)11-9(5-7)14-6-10(11)13-2/h4-6,12H,3H2,1-2H3
InChIKeyGGXOXXJKFAXQEP-UHFFFAOYSA-N
MW240.42 g/mol
LogP4.47
Rot. Bonds2

About 6-ethyl-3-methylsulfanyl-1-benzothiophene-4-thiol

6-ethyl-3-methylsulfanyl-1-benzothiophene-4-thiol (PubChem CID 131196362) has the molecular formula C11H12S3 and a molecular weight of 240.42 g/mol. Its IUPAC name is 6-ethyl-3-methylsulfanyl-1-benzothiophene-4-thiol.

Molecular Properties

Compound Name6-ethyl-3-methylsulfanyl-1-benzothiophene-4-thiol
PubChem CID131196362
Molecular FormulaC11H12S3
Molecular Weight240.42 g/mol
Exact Mass240.01
IUPAC Name6-ethyl-3-methylsulfanyl-1-benzothiophene-4-thiol
SMILESCCc1cc(S)c2c(SC)csc2c1
InChIInChI=1S/C11H12S3/c1-3-7-4-8(12)11-9(5-7)14-6-10(11)13-2/h4-6,12H,3H2,1-2H3
InChIKeyGGXOXXJKFAXQEP-UHFFFAOYSA-N
XLogP4.47
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-ethyl-3-methylsulfanyl-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

4-amino-3-methylsulfanyl-1-benzothiophene-5-thiol
CID 130788876
(6-methylsulfanyl-3-sulfanyl-1-benzothiophen-4-yl)methanol
CID 131057348
6-bromo-4-chloro-3-methylsulfanyl-1-benzothiophene
CID 131002166
3-(bromomethyl)-6-ethyl-4-iodo-1-benzothiophene
CID 131123886
6-chloro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile
CID 131119270
2-chloro-6-ethyl-1-benzothiophene-4-thiol
CID 131190909
4-ethyl-2-(hydroxymethyl)-6-sulfanylphenol
CID 71319387
6-chloro-3-methylsulfanyl-1-benzothiophene-4-carbaldehyde
CID 131096702
4-ethyl-6-fluoro-1-benzothiophen-3-ol
CID 130826695
3-bromo-6-(bromomethyl)-4-ethyl-1-benzothiophene
CID 131098238
1-tert-butyl-3-ethyl-5-methylsulfanylbenzene
CID 166752688
3-methyl-4-methylsulfanylthiophene-2-thiol
CID 57311847

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-methylsulfanyl-1-benzothiophene-4-thiol?
The IUPAC name of 6-ethyl-3-methylsulfanyl-1-benzothiophene-4-thiol (CID 131196362) is 6-ethyl-3-methylsulfanyl-1-benzothiophene-4-thiol.
What is the SMILES notation for 6-ethyl-3-methylsulfanyl-1-benzothiophene-4-thiol?
The canonical SMILES for 6-ethyl-3-methylsulfanyl-1-benzothiophene-4-thiol is CCc1cc(S)c2c(SC)csc2c1.
What is the InChIKey of 6-ethyl-3-methylsulfanyl-1-benzothiophene-4-thiol?
The InChIKey is GGXOXXJKFAXQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12S3/c1-3-7-4-8(12)11-9(5-7)14-6-10(11)13-2/h4-6,12H,3H2,1-2H3.
What are the key properties of 6-ethyl-3-methylsulfanyl-1-benzothiophene-4-thiol?
6-ethyl-3-methylsulfanyl-1-benzothiophene-4-thiol has a molecular weight of 240.42 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-methylsulfanyl-1-benzothiophene-4-thiol is sourced from PubChem (CID 131196362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).