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

C15H15NOS — CID 113318966

IUPAC4-(2-hydroxy-4-thiophen-3-ylbutan-2-yl)benzonitrile
SMILESCC(O)(CCc1ccsc1)c1ccc(C#N)cc1
InChIInChI=1S/C15H15NOS/c1-15(17,8-6-13-7-9-18-11-13)14-4-2-12(10-16)3-5-14/h2-5,7,9,11,17H,6,8H2,1H3
InChIKeyZXQWFHOVIFUUSV-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.46
Rot. Bonds4

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

4-(2-hydroxy-4-thiophen-3-ylbutan-2-yl)benzonitrile (PubChem CID 113318966) has the molecular formula C15H15NOS and a molecular weight of 257.36 g/mol. Its IUPAC name is 4-(2-hydroxy-4-thiophen-3-ylbutan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(2-hydroxy-4-thiophen-3-ylbutan-2-yl)benzonitrile
PubChem CID113318966
Molecular FormulaC15H15NOS
Molecular Weight257.36 g/mol
Exact Mass257.09
IUPAC Name4-(2-hydroxy-4-thiophen-3-ylbutan-2-yl)benzonitrile
SMILESCC(O)(CCc1ccsc1)c1ccc(C#N)cc1
InChIInChI=1S/C15H15NOS/c1-15(17,8-6-13-7-9-18-11-13)14-4-2-12(10-16)3-5-14/h2-5,7,9,11,17H,6,8H2,1H3
InChIKeyZXQWFHOVIFUUSV-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

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Related Compounds

4-(2-hydroxy-4-phenylbutan-2-yl)benzonitrile
CID 115481593
4-[2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]benzonitrile
CID 115481604
3,4-dimethyl-1-thiophen-3-ylpentan-3-ol
CID 65146406
4-(4-cyanophenyl)-2-hydroxy-2-methylbutanoic acid
CID 126728507
2-(4-chlorophenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol
CID 79450489
2-cyclohexyl-4-thiophen-3-ylbutan-2-ol
CID 114795051
N-(4-cyanophenyl)-N-methyl-2-thiophen-3-ylacetamide
CID 62981534
azane;3-(6,6-dimethylheptyl)thiophene
CID 174801736
2-methyl-1-(propan-2-ylamino)-4-thiophen-3-ylbutan-2-ol
CID 66038197
N-[(4-cyanophenyl)methyl]-3-thiophen-3-yl-N-(2,2,2-trifluoroethyl)propanamide
CID 52641991
2-methyl-1-(propylamino)-4-thiophen-3-ylbutan-2-ol
CID 66038426
4-(2-hydroxy-1-propan-2-yloxypropan-2-yl)benzonitrile
CID 115481716

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-4-thiophen-3-ylbutan-2-yl)benzonitrile?
The IUPAC name of 4-(2-hydroxy-4-thiophen-3-ylbutan-2-yl)benzonitrile (CID 113318966) is 4-(2-hydroxy-4-thiophen-3-ylbutan-2-yl)benzonitrile.
What is the SMILES notation for 4-(2-hydroxy-4-thiophen-3-ylbutan-2-yl)benzonitrile?
The canonical SMILES for 4-(2-hydroxy-4-thiophen-3-ylbutan-2-yl)benzonitrile is CC(O)(CCc1ccsc1)c1ccc(C#N)cc1.
What is the InChIKey of 4-(2-hydroxy-4-thiophen-3-ylbutan-2-yl)benzonitrile?
The InChIKey is ZXQWFHOVIFUUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NOS/c1-15(17,8-6-13-7-9-18-11-13)14-4-2-12(10-16)3-5-14/h2-5,7,9,11,17H,6,8H2,1H3.
What are the key properties of 4-(2-hydroxy-4-thiophen-3-ylbutan-2-yl)benzonitrile?
4-(2-hydroxy-4-thiophen-3-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 4-(2-hydroxy-4-thiophen-3-ylbutan-2-yl)benzonitrile is sourced from PubChem (CID 113318966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).