2-chloro-7-methylsulfanyl-1-benzothiophene-6-carbonitrile

C10H6ClNS2 — CID 130877269

IUPAC2-chloro-7-methylsulfanyl-1-benzothiophene-6-carbonitrile
SMILESCSc1c(C#N)ccc2cc(Cl)sc12
InChIInChI=1S/C10H6ClNS2/c1-13-9-7(5-12)3-2-6-4-8(11)14-10(6)9/h2-4H,1H3
InChIKeyBUFVCSRVHMWZJO-UHFFFAOYSA-N
MW239.75 g/mol
LogP4.15
Rot. Bonds1

About 2-chloro-7-methylsulfanyl-1-benzothiophene-6-carbonitrile

2-chloro-7-methylsulfanyl-1-benzothiophene-6-carbonitrile (PubChem CID 130877269) has the molecular formula C10H6ClNS2 and a molecular weight of 239.75 g/mol. Its IUPAC name is 2-chloro-7-methylsulfanyl-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name2-chloro-7-methylsulfanyl-1-benzothiophene-6-carbonitrile
PubChem CID130877269
Molecular FormulaC10H6ClNS2
Molecular Weight239.75 g/mol
Exact Mass238.96
IUPAC Name2-chloro-7-methylsulfanyl-1-benzothiophene-6-carbonitrile
SMILESCSc1c(C#N)ccc2cc(Cl)sc12
InChIInChI=1S/C10H6ClNS2/c1-13-9-7(5-12)3-2-6-4-8(11)14-10(6)9/h2-4H,1H3
InChIKeyBUFVCSRVHMWZJO-UHFFFAOYSA-N
XLogP4.15
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-methylsulfanyl-1-benzothiophene-6-carbonitrile?
The IUPAC name of 2-chloro-7-methylsulfanyl-1-benzothiophene-6-carbonitrile (CID 130877269) is 2-chloro-7-methylsulfanyl-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 2-chloro-7-methylsulfanyl-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 2-chloro-7-methylsulfanyl-1-benzothiophene-6-carbonitrile is CSc1c(C#N)ccc2cc(Cl)sc12.
What is the InChIKey of 2-chloro-7-methylsulfanyl-1-benzothiophene-6-carbonitrile?
The InChIKey is BUFVCSRVHMWZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNS2/c1-13-9-7(5-12)3-2-6-4-8(11)14-10(6)9/h2-4H,1H3.
What are the key properties of 2-chloro-7-methylsulfanyl-1-benzothiophene-6-carbonitrile?
2-chloro-7-methylsulfanyl-1-benzothiophene-6-carbonitrile has a molecular weight of 239.75 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methylsulfanyl-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 130877269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).