2-(5-methylthiophene-2-carbonyl)pentanenitrile

C11H13NOS — CID 79405911

IUPAC2-(5-methylthiophene-2-carbonyl)pentanenitrile
SMILESCCCC(C#N)C(=O)c1ccc(C)s1
InChIInChI=1S/C11H13NOS/c1-3-4-9(7-12)11(13)10-6-5-8(2)14-10/h5-6,9H,3-4H2,1-2H3
InChIKeyXBIFPIZUHVXBHM-UHFFFAOYSA-N
MW207.30 g/mol
LogP3.18
Rot. Bonds4

About 2-(5-methylthiophene-2-carbonyl)pentanenitrile

2-(5-methylthiophene-2-carbonyl)pentanenitrile (PubChem CID 79405911) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 2-(5-methylthiophene-2-carbonyl)pentanenitrile.

Molecular Properties

Compound Name2-(5-methylthiophene-2-carbonyl)pentanenitrile
PubChem CID79405911
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name2-(5-methylthiophene-2-carbonyl)pentanenitrile
SMILESCCCC(C#N)C(=O)c1ccc(C)s1
InChIInChI=1S/C11H13NOS/c1-3-4-9(7-12)11(13)10-6-5-8(2)14-10/h5-6,9H,3-4H2,1-2H3
InChIKeyXBIFPIZUHVXBHM-UHFFFAOYSA-N
XLogP3.18
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-4-methylthiophene-2-carbonyl)pentanenitrile
CID 79990260
2-cyano-N-[(5-methylthiophen-2-yl)methyl]pentanamide
CID 62056893
3-methyl-2-(5-methylthiophene-2-carbonyl)butanenitrile
CID 61312400
2-(5-methylfuran-2-carbonyl)pentanenitrile
CID 79404948
2-bromo-1-(5-methylthiophen-2-yl)butan-1-one
CID 63386434
2-(2,4,6-trimethylbenzoyl)pentanenitrile
CID 79405591
2-(4-methylpiperazin-1-yl)-1-(5-methylthiophen-2-yl)pentan-1-one
CID 13019232
2-hydroxy-1-(5-methylthiophen-2-yl)propan-1-one
CID 103451511
2-cyano-N-[(5-methylthiophen-2-yl)methyl]butanamide
CID 55209942
2-(3-bromo-5-methylbenzoyl)pentanenitrile
CID 104853055
N-(2-cyanopropyl)-N,5-dimethylthiophene-2-carboxamide
CID 55207587
2-(3,4-dichlorobenzoyl)pentanenitrile
CID 79405268

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylthiophene-2-carbonyl)pentanenitrile?
The IUPAC name of 2-(5-methylthiophene-2-carbonyl)pentanenitrile (CID 79405911) is 2-(5-methylthiophene-2-carbonyl)pentanenitrile.
What is the SMILES notation for 2-(5-methylthiophene-2-carbonyl)pentanenitrile?
The canonical SMILES for 2-(5-methylthiophene-2-carbonyl)pentanenitrile is CCCC(C#N)C(=O)c1ccc(C)s1.
What is the InChIKey of 2-(5-methylthiophene-2-carbonyl)pentanenitrile?
The InChIKey is XBIFPIZUHVXBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-3-4-9(7-12)11(13)10-6-5-8(2)14-10/h5-6,9H,3-4H2,1-2H3.
What are the key properties of 2-(5-methylthiophene-2-carbonyl)pentanenitrile?
2-(5-methylthiophene-2-carbonyl)pentanenitrile has a molecular weight of 207.30 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylthiophene-2-carbonyl)pentanenitrile is sourced from PubChem (CID 79405911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).