3-methyl-2-(5-methylthiophene-2-carbonyl)butanenitrile

C11H13NOS — CID 61312400

IUPAC3-methyl-2-(5-methylthiophene-2-carbonyl)butanenitrile
SMILESCc1ccc(C(=O)C(C#N)C(C)C)s1
InChIInChI=1S/C11H13NOS/c1-7(2)9(6-12)11(13)10-5-4-8(3)14-10/h4-5,7,9H,1-3H3
InChIKeyXYRSQOVYCXDRSL-UHFFFAOYSA-N
MW207.30 g/mol
LogP3.04
Rot. Bonds3

About 3-methyl-2-(5-methylthiophene-2-carbonyl)butanenitrile

3-methyl-2-(5-methylthiophene-2-carbonyl)butanenitrile (PubChem CID 61312400) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 3-methyl-2-(5-methylthiophene-2-carbonyl)butanenitrile.

Molecular Properties

Compound Name3-methyl-2-(5-methylthiophene-2-carbonyl)butanenitrile
PubChem CID61312400
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name3-methyl-2-(5-methylthiophene-2-carbonyl)butanenitrile
SMILESCc1ccc(C(=O)C(C#N)C(C)C)s1
InChIInChI=1S/C11H13NOS/c1-7(2)9(6-12)11(13)10-5-4-8(3)14-10/h4-5,7,9H,1-3H3
InChIKeyXYRSQOVYCXDRSL-UHFFFAOYSA-N
XLogP3.04
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(5-methylthiophene-2-carbonyl)butanenitrile?
The IUPAC name of 3-methyl-2-(5-methylthiophene-2-carbonyl)butanenitrile (CID 61312400) is 3-methyl-2-(5-methylthiophene-2-carbonyl)butanenitrile.
What is the SMILES notation for 3-methyl-2-(5-methylthiophene-2-carbonyl)butanenitrile?
The canonical SMILES for 3-methyl-2-(5-methylthiophene-2-carbonyl)butanenitrile is Cc1ccc(C(=O)C(C#N)C(C)C)s1.
What is the InChIKey of 3-methyl-2-(5-methylthiophene-2-carbonyl)butanenitrile?
The InChIKey is XYRSQOVYCXDRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-7(2)9(6-12)11(13)10-5-4-8(3)14-10/h4-5,7,9H,1-3H3.
What are the key properties of 3-methyl-2-(5-methylthiophene-2-carbonyl)butanenitrile?
3-methyl-2-(5-methylthiophene-2-carbonyl)butanenitrile has a molecular weight of 207.30 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(5-methylthiophene-2-carbonyl)butanenitrile is sourced from PubChem (CID 61312400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).