3-(2-hydroxy-4-thiophen-2-ylbutan-2-yl)benzonitrile

C15H15NOS — CID 115481319

IUPAC3-(2-hydroxy-4-thiophen-2-ylbutan-2-yl)benzonitrile
SMILESCC(O)(CCc1cccs1)c1cccc(C#N)c1
InChIInChI=1S/C15H15NOS/c1-15(17,8-7-14-6-3-9-18-14)13-5-2-4-12(10-13)11-16/h2-6,9-10,17H,7-8H2,1H3
InChIKeyWAVLXZVUGUVNAI-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.46
Rot. Bonds4

About 3-(2-hydroxy-4-thiophen-2-ylbutan-2-yl)benzonitrile

3-(2-hydroxy-4-thiophen-2-ylbutan-2-yl)benzonitrile (PubChem CID 115481319) has the molecular formula C15H15NOS and a molecular weight of 257.36 g/mol. Its IUPAC name is 3-(2-hydroxy-4-thiophen-2-ylbutan-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(2-hydroxy-4-thiophen-2-ylbutan-2-yl)benzonitrile
PubChem CID115481319
Molecular FormulaC15H15NOS
Molecular Weight257.36 g/mol
Exact Mass257.09
IUPAC Name3-(2-hydroxy-4-thiophen-2-ylbutan-2-yl)benzonitrile
SMILESCC(O)(CCc1cccs1)c1cccc(C#N)c1
InChIInChI=1S/C15H15NOS/c1-15(17,8-7-14-6-3-9-18-14)13-5-2-4-12(10-13)11-16/h2-6,9-10,17H,7-8H2,1H3
InChIKeyWAVLXZVUGUVNAI-UHFFFAOYSA-N
XLogP3.46
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2-hydroxy-4-thiophen-2-ylbutan-2-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methylphenyl)-4-thiophen-2-ylbutan-2-ol
CID 65145168
3-[2-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]benzonitrile
CID 113318919
3-[1-(5-ethylthiophen-2-yl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481395
3-[1-(4-bromophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481262
3-[1-(3,5-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 105402704
3-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]benzonitrile
CID 62968644
3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile
CID 116542774
3-oxo-2-phenyl-2-(2-thiophen-2-ylethyl)butanenitrile
CID 66430725
3-[1-(3,4-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 82920764
(E)-3-(3-cyanophenyl)-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 39931408
3-[1-(4-bromo-1,3-thiazol-2-yl)-1-hydroxyethyl]benzonitrile
CID 114684428
3-(2-sulfanylpropan-2-yl)benzonitrile
CID 91874176

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-4-thiophen-2-ylbutan-2-yl)benzonitrile?
The IUPAC name of 3-(2-hydroxy-4-thiophen-2-ylbutan-2-yl)benzonitrile (CID 115481319) is 3-(2-hydroxy-4-thiophen-2-ylbutan-2-yl)benzonitrile.
What is the SMILES notation for 3-(2-hydroxy-4-thiophen-2-ylbutan-2-yl)benzonitrile?
The canonical SMILES for 3-(2-hydroxy-4-thiophen-2-ylbutan-2-yl)benzonitrile is CC(O)(CCc1cccs1)c1cccc(C#N)c1.
What is the InChIKey of 3-(2-hydroxy-4-thiophen-2-ylbutan-2-yl)benzonitrile?
The InChIKey is WAVLXZVUGUVNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NOS/c1-15(17,8-7-14-6-3-9-18-14)13-5-2-4-12(10-13)11-16/h2-6,9-10,17H,7-8H2,1H3.
What are the key properties of 3-(2-hydroxy-4-thiophen-2-ylbutan-2-yl)benzonitrile?
3-(2-hydroxy-4-thiophen-2-ylbutan-2-yl)benzonitrile has a molecular weight of 257.36 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-4-thiophen-2-ylbutan-2-yl)benzonitrile is sourced from PubChem (CID 115481319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).