3-(1-benzothiophen-3-yl)-3-hydroxy-2,2-dimethylpropanenitrile

C13H13NOS — CID 79136552

IUPAC3-(1-benzothiophen-3-yl)-3-hydroxy-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)C(O)c1csc2ccccc12
InChIInChI=1S/C13H13NOS/c1-13(2,8-14)12(15)10-7-16-11-6-4-3-5-9(10)11/h3-7,12,15H,1-2H3
InChIKeyVFUNMFIXAUBSGT-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.48
Rot. Bonds2

About 3-(1-benzothiophen-3-yl)-3-hydroxy-2,2-dimethylpropanenitrile

3-(1-benzothiophen-3-yl)-3-hydroxy-2,2-dimethylpropanenitrile (PubChem CID 79136552) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-yl)-3-hydroxy-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(1-benzothiophen-3-yl)-3-hydroxy-2,2-dimethylpropanenitrile
PubChem CID79136552
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC Name3-(1-benzothiophen-3-yl)-3-hydroxy-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)C(O)c1csc2ccccc12
InChIInChI=1S/C13H13NOS/c1-13(2,8-14)12(15)10-7-16-11-6-4-3-5-9(10)11/h3-7,12,15H,1-2H3
InChIKeyVFUNMFIXAUBSGT-UHFFFAOYSA-N
XLogP3.48
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(1-benzothiophen-3-yl)-3-hydroxy-2,2-dimethylpropanenitrile 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

(1R)-1-(1-benzothiophen-3-yl)-2,2,2-trifluoroethanol
CID 71757522
2-(1-benzothiophen-3-yl)-2-hydroxyacetonitrile
CID 62699836
1-benzothiophen-3-yl-(4-tert-butylphenyl)methanol
CID 63426745
1-(1-benzothiophen-3-yl)prop-2-yn-1-ol
CID 64914371
tert-butyl 3-(1-benzothiophen-3-yl)-3-hydroxy-2-methylpropanoate
CID 66339456
(1S)-2-amino-1-(1-benzothiophen-3-yl)ethanol
CID 94550197
(R)-1-benzothiophen-3-yl(phenyl)methanol
CID 101489601
3-amino-1-(1-benzothiophen-3-yl)-2-methylpropan-1-ol
CID 60733920
1-benzothiophen-3-yl-(4-methylphenyl)methanol
CID 61088943
3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene
CID 63433274
3-(dibromomethyl)-1-benzothiophene
CID 175195145
2-[1-benzothiophen-3-yl(methylamino)methyl]butanenitrile
CID 116960619

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-yl)-3-hydroxy-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(1-benzothiophen-3-yl)-3-hydroxy-2,2-dimethylpropanenitrile (CID 79136552) is 3-(1-benzothiophen-3-yl)-3-hydroxy-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(1-benzothiophen-3-yl)-3-hydroxy-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(1-benzothiophen-3-yl)-3-hydroxy-2,2-dimethylpropanenitrile is CC(C)(C#N)C(O)c1csc2ccccc12.
What is the InChIKey of 3-(1-benzothiophen-3-yl)-3-hydroxy-2,2-dimethylpropanenitrile?
The InChIKey is VFUNMFIXAUBSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c1-13(2,8-14)12(15)10-7-16-11-6-4-3-5-9(10)11/h3-7,12,15H,1-2H3.
What are the key properties of 3-(1-benzothiophen-3-yl)-3-hydroxy-2,2-dimethylpropanenitrile?
3-(1-benzothiophen-3-yl)-3-hydroxy-2,2-dimethylpropanenitrile has a molecular weight of 231.32 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-yl)-3-hydroxy-2,2-dimethylpropanenitrile is sourced from PubChem (CID 79136552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).