4-chloro-7-methylsulfanyl-1-benzothiophene-2-thiol

C9H7ClS3 — CID 130956480

IUPAC4-chloro-7-methylsulfanyl-1-benzothiophene-2-thiol
SMILESCSc1ccc(Cl)c2cc(S)sc12
InChIInChI=1S/C9H7ClS3/c1-12-7-3-2-6(10)5-4-8(11)13-9(5)7/h2-4,11H,1H3
InChIKeyNDDNVHAOBZTAKV-UHFFFAOYSA-N
MW246.81 g/mol
LogP4.57
Rot. Bonds1

About 4-chloro-7-methylsulfanyl-1-benzothiophene-2-thiol

4-chloro-7-methylsulfanyl-1-benzothiophene-2-thiol (PubChem CID 130956480) has the molecular formula C9H7ClS3 and a molecular weight of 246.81 g/mol. Its IUPAC name is 4-chloro-7-methylsulfanyl-1-benzothiophene-2-thiol.

Molecular Properties

Compound Name4-chloro-7-methylsulfanyl-1-benzothiophene-2-thiol
PubChem CID130956480
Molecular FormulaC9H7ClS3
Molecular Weight246.81 g/mol
Exact Mass245.94
IUPAC Name4-chloro-7-methylsulfanyl-1-benzothiophene-2-thiol
SMILESCSc1ccc(Cl)c2cc(S)sc12
InChIInChI=1S/C9H7ClS3/c1-12-7-3-2-6(10)5-4-8(11)13-9(5)7/h2-4,11H,1H3
InChIKeyNDDNVHAOBZTAKV-UHFFFAOYSA-N
XLogP4.57
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.81
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-methylsulfanyl-1-benzothiophene-2-thiol?
The IUPAC name of 4-chloro-7-methylsulfanyl-1-benzothiophene-2-thiol (CID 130956480) is 4-chloro-7-methylsulfanyl-1-benzothiophene-2-thiol.
What is the SMILES notation for 4-chloro-7-methylsulfanyl-1-benzothiophene-2-thiol?
The canonical SMILES for 4-chloro-7-methylsulfanyl-1-benzothiophene-2-thiol is CSc1ccc(Cl)c2cc(S)sc12.
What is the InChIKey of 4-chloro-7-methylsulfanyl-1-benzothiophene-2-thiol?
The InChIKey is NDDNVHAOBZTAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClS3/c1-12-7-3-2-6(10)5-4-8(11)13-9(5)7/h2-4,11H,1H3.
What are the key properties of 4-chloro-7-methylsulfanyl-1-benzothiophene-2-thiol?
4-chloro-7-methylsulfanyl-1-benzothiophene-2-thiol has a molecular weight of 246.81 g/mol, XLogP of 4.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-methylsulfanyl-1-benzothiophene-2-thiol is sourced from PubChem (CID 130956480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).