5-methyl-4-methylsulfanyl-1-benzothiophene-2-carbonitrile

C11H9NS2 — CID 131033966

IUPAC5-methyl-4-methylsulfanyl-1-benzothiophene-2-carbonitrile
SMILESCSc1c(C)ccc2sc(C#N)cc12
InChIInChI=1S/C11H9NS2/c1-7-3-4-10-9(11(7)13-2)5-8(6-12)14-10/h3-5H,1-2H3
InChIKeyDTJGKVQHYQHHDO-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.80
Rot. Bonds1

About 5-methyl-4-methylsulfanyl-1-benzothiophene-2-carbonitrile

5-methyl-4-methylsulfanyl-1-benzothiophene-2-carbonitrile (PubChem CID 131033966) has the molecular formula C11H9NS2 and a molecular weight of 219.33 g/mol. Its IUPAC name is 5-methyl-4-methylsulfanyl-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name5-methyl-4-methylsulfanyl-1-benzothiophene-2-carbonitrile
PubChem CID131033966
Molecular FormulaC11H9NS2
Molecular Weight219.33 g/mol
Exact Mass219.02
IUPAC Name5-methyl-4-methylsulfanyl-1-benzothiophene-2-carbonitrile
SMILESCSc1c(C)ccc2sc(C#N)cc12
InChIInChI=1S/C11H9NS2/c1-7-3-4-10-9(11(7)13-2)5-8(6-12)14-10/h3-5H,1-2H3
InChIKeyDTJGKVQHYQHHDO-UHFFFAOYSA-N
XLogP3.80
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-6-methylsulfanyl-1-benzothiophene-2-carbonitrile
CID 130971782
3-methylsulfanyl-5-sulfanyl-1-benzothiophene-2-carbonitrile
CID 131145313
thieno[3,2-e][1]benzothiole-2-carbonitrile
CID 102479264
4,5-dihydroxy-1-benzothiophene-2-carbonitrile
CID 130785844
4-bromo-1-benzothiophene-2-carbonitrile
CID 56773829
6-fluoro-7-methylsulfanyl-1-benzothiophene-2-carbonitrile
CID 130885101
7-fluoro-6-methyl-1-benzothiophene-2-carbonitrile
CID 131053554
2-methyl-3-methylsulfanyl-1-benzothiophene-5-thiol
CID 130913392
5-tert-butyl-1-benzothiophene-2-carbonitrile
CID 84740110
2-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile
CID 130884457
5-methylsulfanyl-3-sulfanyl-1-benzothiophene-2-carbonitrile
CID 130951863
2-fluoro-3-methyl-1-benzothiophene-5-carbonitrile
CID 131169638

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-methylsulfanyl-1-benzothiophene-2-carbonitrile?
The IUPAC name of 5-methyl-4-methylsulfanyl-1-benzothiophene-2-carbonitrile (CID 131033966) is 5-methyl-4-methylsulfanyl-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 5-methyl-4-methylsulfanyl-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 5-methyl-4-methylsulfanyl-1-benzothiophene-2-carbonitrile is CSc1c(C)ccc2sc(C#N)cc12.
What is the InChIKey of 5-methyl-4-methylsulfanyl-1-benzothiophene-2-carbonitrile?
The InChIKey is DTJGKVQHYQHHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NS2/c1-7-3-4-10-9(11(7)13-2)5-8(6-12)14-10/h3-5H,1-2H3.
What are the key properties of 5-methyl-4-methylsulfanyl-1-benzothiophene-2-carbonitrile?
5-methyl-4-methylsulfanyl-1-benzothiophene-2-carbonitrile has a molecular weight of 219.33 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-methylsulfanyl-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 131033966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).