4-chloro-6-ethyl-1-benzothiophene-5-thiol

C10H9ClS2 — CID 130956759

IUPAC4-chloro-6-ethyl-1-benzothiophene-5-thiol
SMILESCCc1cc2sccc2c(Cl)c1S
InChIInChI=1S/C10H9ClS2/c1-2-6-5-8-7(3-4-13-8)9(11)10(6)12/h3-5,12H,2H2,1H3
InChIKeyPMANMKNGDOKMHT-UHFFFAOYSA-N
MW228.77 g/mol
LogP4.41
Rot. Bonds1

About 4-chloro-6-ethyl-1-benzothiophene-5-thiol

4-chloro-6-ethyl-1-benzothiophene-5-thiol (PubChem CID 130956759) has the molecular formula C10H9ClS2 and a molecular weight of 228.77 g/mol. Its IUPAC name is 4-chloro-6-ethyl-1-benzothiophene-5-thiol.

Molecular Properties

Compound Name4-chloro-6-ethyl-1-benzothiophene-5-thiol
PubChem CID130956759
Molecular FormulaC10H9ClS2
Molecular Weight228.77 g/mol
Exact Mass227.98
IUPAC Name4-chloro-6-ethyl-1-benzothiophene-5-thiol
SMILESCCc1cc2sccc2c(Cl)c1S
InChIInChI=1S/C10H9ClS2/c1-2-6-5-8-7(3-4-13-8)9(11)10(6)12/h3-5,12H,2H2,1H3
InChIKeyPMANMKNGDOKMHT-UHFFFAOYSA-N
XLogP4.41
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.77
LogP ≤ 54.41
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

5-chloro-6-(chloromethyl)-1-benzothiophene-4-thiol
CID 131146370
5-chloro-6-ethyl-1-benzothiophene-4-carbaldehyde
CID 130984991
4-chloro-6-(chloromethyl)-5-iodo-1-benzothiophene
CID 131138214
6-(bromomethyl)-4-chloro-5-fluoro-1-benzothiophene
CID 130803998
6-ethyl-5-fluoro-4-iodo-1-benzothiophene
CID 130898645
4,5,6-trichloro-1-benzothiophene
CID 91440805
4-ethyl-6-methyl-1-benzothiophene-7-thiol
CID 131196353
5-chloro-4,7-diethyl-1-benzothiophene
CID 131059958
(5-methylsulfanyl-4-sulfanyl-1-benzothiophen-6-yl)methanol
CID 131219140
5-ethyl-6-sulfanyl-1-benzothiophen-4-ol
CID 131014676
5-bromo-6-chloro-4-ethyl-1-benzothiophene
CID 130885317
5-bromo-4-chloro-6-methyl-1-benzothiophene
CID 130955248

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-ethyl-1-benzothiophene-5-thiol?
The IUPAC name of 4-chloro-6-ethyl-1-benzothiophene-5-thiol (CID 130956759) is 4-chloro-6-ethyl-1-benzothiophene-5-thiol.
What is the SMILES notation for 4-chloro-6-ethyl-1-benzothiophene-5-thiol?
The canonical SMILES for 4-chloro-6-ethyl-1-benzothiophene-5-thiol is CCc1cc2sccc2c(Cl)c1S.
What is the InChIKey of 4-chloro-6-ethyl-1-benzothiophene-5-thiol?
The InChIKey is PMANMKNGDOKMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClS2/c1-2-6-5-8-7(3-4-13-8)9(11)10(6)12/h3-5,12H,2H2,1H3.
What are the key properties of 4-chloro-6-ethyl-1-benzothiophene-5-thiol?
4-chloro-6-ethyl-1-benzothiophene-5-thiol has a molecular weight of 228.77 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-ethyl-1-benzothiophene-5-thiol is sourced from PubChem (CID 130956759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).