3-chloro-2-hydroxy-3-[4-(3-methylthiophen-2-yl)phenyl]butanenitrile

C15H14ClNOS — CID 23333843

IUPAC3-chloro-2-hydroxy-3-[4-(3-methylthiophen-2-yl)phenyl]butanenitrile
SMILESCc1ccsc1-c1ccc(C(C)(Cl)C(O)C#N)cc1
InChIInChI=1S/C15H14ClNOS/c1-10-7-8-19-14(10)11-3-5-12(6-4-11)15(2,16)13(18)9-17/h3-8,13,18H,1-2H3
InChIKeyGGKPVNNHOGEDJC-UHFFFAOYSA-N
MW291.80 g/mol
LogP4.06
Rot. Bonds3

About 3-chloro-2-hydroxy-3-[4-(3-methylthiophen-2-yl)phenyl]butanenitrile

3-chloro-2-hydroxy-3-[4-(3-methylthiophen-2-yl)phenyl]butanenitrile (PubChem CID 23333843) has the molecular formula C15H14ClNOS and a molecular weight of 291.80 g/mol. Its IUPAC name is 3-chloro-2-hydroxy-3-[4-(3-methylthiophen-2-yl)phenyl]butanenitrile.

Molecular Properties

Compound Name3-chloro-2-hydroxy-3-[4-(3-methylthiophen-2-yl)phenyl]butanenitrile
PubChem CID23333843
Molecular FormulaC15H14ClNOS
Molecular Weight291.80 g/mol
Exact Mass291.05
IUPAC Name3-chloro-2-hydroxy-3-[4-(3-methylthiophen-2-yl)phenyl]butanenitrile
SMILESCc1ccsc1-c1ccc(C(C)(Cl)C(O)C#N)cc1
InChIInChI=1S/C15H14ClNOS/c1-10-7-8-19-14(10)11-3-5-12(6-4-11)15(2,16)13(18)9-17/h3-8,13,18H,1-2H3
InChIKeyGGKPVNNHOGEDJC-UHFFFAOYSA-N
XLogP4.06
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyano-2-[4-(3-methylthiophen-2-yl)phenyl](314C)propanoate
CID 10662041
2-cyano-3-[4-(3-methylthiophen-2-yl)phenyl]but-2-enoic acid
CID 70596166
2-methyl-4-(3-methylthiophen-2-yl)phenol
CID 53445621
2-(3,4-dichlorophenyl)-3-methylthiophene
CID 18715818
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]amino]pentanamide
CID 10216537
2,5-bis(3-methylthiophen-2-yl)thiophene-3,4-dicarbonitrile
CID 146403920
4-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]benzonitrile
CID 113318948
2-chloro-4-(3-methylthiophen-2-yl)benzoic acid
CID 53445525
1-[2-chloro-4-(3-methylthiophen-2-yl)phenyl]ethanone
CID 82782333
(4S)-4-(methylamino)-4-[4-(3-methylthiophen-2-yl)phenyl]butan-2-one
CID 164982494
2-(3-methylthiophen-2-yl)propanenitrile
CID 63992078
2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-methylthiophene
CID 141064474

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-hydroxy-3-[4-(3-methylthiophen-2-yl)phenyl]butanenitrile?
The IUPAC name of 3-chloro-2-hydroxy-3-[4-(3-methylthiophen-2-yl)phenyl]butanenitrile (CID 23333843) is 3-chloro-2-hydroxy-3-[4-(3-methylthiophen-2-yl)phenyl]butanenitrile.
What is the SMILES notation for 3-chloro-2-hydroxy-3-[4-(3-methylthiophen-2-yl)phenyl]butanenitrile?
The canonical SMILES for 3-chloro-2-hydroxy-3-[4-(3-methylthiophen-2-yl)phenyl]butanenitrile is Cc1ccsc1-c1ccc(C(C)(Cl)C(O)C#N)cc1.
What is the InChIKey of 3-chloro-2-hydroxy-3-[4-(3-methylthiophen-2-yl)phenyl]butanenitrile?
The InChIKey is GGKPVNNHOGEDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNOS/c1-10-7-8-19-14(10)11-3-5-12(6-4-11)15(2,16)13(18)9-17/h3-8,13,18H,1-2H3.
What are the key properties of 3-chloro-2-hydroxy-3-[4-(3-methylthiophen-2-yl)phenyl]butanenitrile?
3-chloro-2-hydroxy-3-[4-(3-methylthiophen-2-yl)phenyl]butanenitrile has a molecular weight of 291.80 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-hydroxy-3-[4-(3-methylthiophen-2-yl)phenyl]butanenitrile is sourced from PubChem (CID 23333843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).