3-chloro-7-methylsulfanyl-1-benzothiophene-4-carbonitrile

C10H6ClNS2 — CID 131190906

IUPAC3-chloro-7-methylsulfanyl-1-benzothiophene-4-carbonitrile
SMILESCSc1ccc(C#N)c2c(Cl)csc12
InChIInChI=1S/C10H6ClNS2/c1-13-8-3-2-6(4-12)9-7(11)5-14-10(8)9/h2-3,5H,1H3
InChIKeyZUXIEAZCRIFIBY-UHFFFAOYSA-N
MW239.75 g/mol
LogP4.15
Rot. Bonds1

About 3-chloro-7-methylsulfanyl-1-benzothiophene-4-carbonitrile

3-chloro-7-methylsulfanyl-1-benzothiophene-4-carbonitrile (PubChem CID 131190906) has the molecular formula C10H6ClNS2 and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-chloro-7-methylsulfanyl-1-benzothiophene-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-7-methylsulfanyl-1-benzothiophene-4-carbonitrile
PubChem CID131190906
Molecular FormulaC10H6ClNS2
Molecular Weight239.75 g/mol
Exact Mass238.96
IUPAC Name3-chloro-7-methylsulfanyl-1-benzothiophene-4-carbonitrile
SMILESCSc1ccc(C#N)c2c(Cl)csc12
InChIInChI=1S/C10H6ClNS2/c1-13-8-3-2-6(4-12)9-7(11)5-14-10(8)9/h2-3,5H,1H3
InChIKeyZUXIEAZCRIFIBY-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 3-chloro-7-methylsulfanyl-1-benzothiophene-4-carbonitrile?
The IUPAC name of 3-chloro-7-methylsulfanyl-1-benzothiophene-4-carbonitrile (CID 131190906) is 3-chloro-7-methylsulfanyl-1-benzothiophene-4-carbonitrile.
What is the SMILES notation for 3-chloro-7-methylsulfanyl-1-benzothiophene-4-carbonitrile?
The canonical SMILES for 3-chloro-7-methylsulfanyl-1-benzothiophene-4-carbonitrile is CSc1ccc(C#N)c2c(Cl)csc12.
What is the InChIKey of 3-chloro-7-methylsulfanyl-1-benzothiophene-4-carbonitrile?
The InChIKey is ZUXIEAZCRIFIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNS2/c1-13-8-3-2-6(4-12)9-7(11)5-14-10(8)9/h2-3,5H,1H3.
What are the key properties of 3-chloro-7-methylsulfanyl-1-benzothiophene-4-carbonitrile?
3-chloro-7-methylsulfanyl-1-benzothiophene-4-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 3-chloro-7-methylsulfanyl-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 131190906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).