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

C10H6ClNS2 — CID 131119270

IUPAC6-chloro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile
SMILESCSc1csc2cc(Cl)cc(C#N)c12
InChIInChI=1S/C10H6ClNS2/c1-13-9-5-14-8-3-7(11)2-6(4-12)10(8)9/h2-3,5H,1H3
InChIKeyZZFHFXQDDGYOJW-UHFFFAOYSA-N
MW239.75 g/mol
LogP4.15
Rot. Bonds1

About 6-chloro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile

6-chloro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile (PubChem CID 131119270) has the molecular formula C10H6ClNS2 and a molecular weight of 239.75 g/mol. Its IUPAC name is 6-chloro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile.

Molecular Properties

Compound Name6-chloro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile
PubChem CID131119270
Molecular FormulaC10H6ClNS2
Molecular Weight239.75 g/mol
Exact Mass238.96
IUPAC Name6-chloro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile
SMILESCSc1csc2cc(Cl)cc(C#N)c12
InChIInChI=1S/C10H6ClNS2/c1-13-9-5-14-8-3-7(11)2-6(4-12)10(8)9/h2-3,5H,1H3
InChIKeyZZFHFXQDDGYOJW-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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Related Compounds

6-chloro-3-methylsulfanyl-1-benzothiophene-4-carbaldehyde
CID 131096702
6-bromo-4-chloro-3-methylsulfanyl-1-benzothiophene
CID 131002166
4-chloro-2-methylsulfanylbenzonitrile
CID 19076710
6-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile
CID 131195856
3-chloro-7-methylsulfanyl-1-benzothiophene-4-carbonitrile
CID 131190906
5-chloro-2-(3,4-dimethylphenyl)sulfanylbenzonitrile
CID 55223970
4-chloro-7-methylsulfanyl-1-benzothiophene-5-carbonitrile
CID 130926213
3,6-diamino-1-benzothiophene-4-carbonitrile
CID 131169584
2-bromo-5-chloro-3-fluorobenzonitrile
CID 131622399
4,5-diamino-2-methylsulfanylbenzonitrile
CID 134459844
5-chloro-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile
CID 63537773
6-bromo-3-iodo-1-benzothiophene-4-carbonitrile
CID 130926418

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile?
The IUPAC name of 6-chloro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile (CID 131119270) is 6-chloro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile.
What is the SMILES notation for 6-chloro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile?
The canonical SMILES for 6-chloro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile is CSc1csc2cc(Cl)cc(C#N)c12.
What is the InChIKey of 6-chloro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile?
The InChIKey is ZZFHFXQDDGYOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNS2/c1-13-9-5-14-8-3-7(11)2-6(4-12)10(8)9/h2-3,5H,1H3.
What are the key properties of 6-chloro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile?
6-chloro-3-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 6-chloro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 131119270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).