4-ethyl-6-methyl-1-benzothiophene-7-thiol

C11H12S2 — CID 131196353

IUPAC4-ethyl-6-methyl-1-benzothiophene-7-thiol
SMILESCCc1cc(C)c(S)c2sccc12
InChIInChI=1S/C11H12S2/c1-3-8-6-7(2)10(12)11-9(8)4-5-13-11/h4-6,12H,3H2,1-2H3
InChIKeyAKCLYQQJNKVQTD-UHFFFAOYSA-N
MW208.35 g/mol
LogP4.06
Rot. Bonds1

About 4-ethyl-6-methyl-1-benzothiophene-7-thiol

4-ethyl-6-methyl-1-benzothiophene-7-thiol (PubChem CID 131196353) has the molecular formula C11H12S2 and a molecular weight of 208.35 g/mol. Its IUPAC name is 4-ethyl-6-methyl-1-benzothiophene-7-thiol.

Molecular Properties

Compound Name4-ethyl-6-methyl-1-benzothiophene-7-thiol
PubChem CID131196353
Molecular FormulaC11H12S2
Molecular Weight208.35 g/mol
Exact Mass208.04
IUPAC Name4-ethyl-6-methyl-1-benzothiophene-7-thiol
SMILESCCc1cc(C)c(S)c2sccc12
InChIInChI=1S/C11H12S2/c1-3-8-6-7(2)10(12)11-9(8)4-5-13-11/h4-6,12H,3H2,1-2H3
InChIKeyAKCLYQQJNKVQTD-UHFFFAOYSA-N
XLogP4.06
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-6-methyl-1-benzothiophen-7-ol
CID 131219308
4-ethyl-7-sulfanyl-1-benzothiophene-6-carbaldehyde
CID 131196622
7-bromo-4,6-diethyl-1-benzothiophene
CID 130826571
(7-ethyl-6-methyl-1-benzothiophen-4-yl)methanol
CID 131002417
4-methyl-7-sulfanyl-1-benzothiophene-6-carboxylic acid
CID 131122817
6-methyl-7-methylsulfanyl-1-benzothiophene-4-thiol
CID 130913391
7-chloro-5-ethyl-4-methoxy-1-benzothiophene
CID 130971610
4-chloro-6-ethyl-1-benzothiophene-5-thiol
CID 130956759
6-bromo-5-ethyl-1-benzothiophene-7-thiol
CID 130901233
7-ethyl-4-methyl-1-benzothiophene-5-carbaldehyde
CID 131196397
5-chloro-4,7-diethyl-1-benzothiophene
CID 131059958
6-(bromomethyl)-4-fluoro-1-benzothiophene-7-thiol
CID 130805879

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-methyl-1-benzothiophene-7-thiol?
The IUPAC name of 4-ethyl-6-methyl-1-benzothiophene-7-thiol (CID 131196353) is 4-ethyl-6-methyl-1-benzothiophene-7-thiol.
What is the SMILES notation for 4-ethyl-6-methyl-1-benzothiophene-7-thiol?
The canonical SMILES for 4-ethyl-6-methyl-1-benzothiophene-7-thiol is CCc1cc(C)c(S)c2sccc12.
What is the InChIKey of 4-ethyl-6-methyl-1-benzothiophene-7-thiol?
The InChIKey is AKCLYQQJNKVQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12S2/c1-3-8-6-7(2)10(12)11-9(8)4-5-13-11/h4-6,12H,3H2,1-2H3.
What are the key properties of 4-ethyl-6-methyl-1-benzothiophene-7-thiol?
4-ethyl-6-methyl-1-benzothiophene-7-thiol has a molecular weight of 208.35 g/mol, XLogP of 4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-methyl-1-benzothiophene-7-thiol is sourced from PubChem (CID 131196353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).