2,5-dimethyl-1-benzothiophene-3-carbonitrile

C11H9NS — CID 84739601

IUPAC2,5-dimethyl-1-benzothiophene-3-carbonitrile
SMILESCc1ccc2sc(C)c(C#N)c2c1
InChIInChI=1S/C11H9NS/c1-7-3-4-11-9(5-7)10(6-12)8(2)13-11/h3-5H,1-2H3
InChIKeyRUBPDBMBTYDQEU-UHFFFAOYSA-N
MW187.27 g/mol
LogP3.39
Rot. Bonds

About 2,5-dimethyl-1-benzothiophene-3-carbonitrile

2,5-dimethyl-1-benzothiophene-3-carbonitrile (PubChem CID 84739601) has the molecular formula C11H9NS and a molecular weight of 187.27 g/mol. Its IUPAC name is 2,5-dimethyl-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2,5-dimethyl-1-benzothiophene-3-carbonitrile
PubChem CID84739601
Molecular FormulaC11H9NS
Molecular Weight187.27 g/mol
Exact Mass187.05
IUPAC Name2,5-dimethyl-1-benzothiophene-3-carbonitrile
SMILESCc1ccc2sc(C)c(C#N)c2c1
InChIInChI=1S/C11H9NS/c1-7-3-4-11-9(5-7)10(6-12)8(2)13-11/h3-5H,1-2H3
InChIKeyRUBPDBMBTYDQEU-UHFFFAOYSA-N
XLogP3.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2,5-dimethyl-1-benzothiophene-3-carbonitrile (CID 84739601) is 2,5-dimethyl-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2,5-dimethyl-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2,5-dimethyl-1-benzothiophene-3-carbonitrile is Cc1ccc2sc(C)c(C#N)c2c1.
What is the InChIKey of 2,5-dimethyl-1-benzothiophene-3-carbonitrile?
The InChIKey is RUBPDBMBTYDQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NS/c1-7-3-4-11-9(5-7)10(6-12)8(2)13-11/h3-5H,1-2H3.
What are the key properties of 2,5-dimethyl-1-benzothiophene-3-carbonitrile?
2,5-dimethyl-1-benzothiophene-3-carbonitrile has a molecular weight of 187.27 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 84739601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).