(2S,3R)-3-(2-chlorothiophen-3-yl)-5-hydroxy-2-phenylpentanenitrile

C15H14ClNOS — CID 125492420

IUPAC(2S,3R)-3-(2-chlorothiophen-3-yl)-5-hydroxy-2-phenylpentanenitrile
SMILESN#C[C@H](c1ccccc1)[C@@H](CCO)c1ccsc1Cl
InChIInChI=1S/C15H14ClNOS/c16-15-13(7-9-19-15)12(6-8-18)14(10-17)11-4-2-1-3-5-11/h1-5,7,9,12,14,18H,6,8H2/t12-,14+/m0/s1
InChIKeyAPYOVPXCPHZBFB-GXTWGEPZSA-N
MW291.80 g/mol
LogP4.17
Rot. Bonds5

About (2S,3R)-3-(2-chlorothiophen-3-yl)-5-hydroxy-2-phenylpentanenitrile

(2S,3R)-3-(2-chlorothiophen-3-yl)-5-hydroxy-2-phenylpentanenitrile (PubChem CID 125492420) has the molecular formula C15H14ClNOS and a molecular weight of 291.80 g/mol. Its IUPAC name is (2S,3R)-3-(2-chlorothiophen-3-yl)-5-hydroxy-2-phenylpentanenitrile.

Molecular Properties

Compound Name(2S,3R)-3-(2-chlorothiophen-3-yl)-5-hydroxy-2-phenylpentanenitrile
PubChem CID125492420
Molecular FormulaC15H14ClNOS
Molecular Weight291.80 g/mol
Exact Mass291.05
IUPAC Name(2S,3R)-3-(2-chlorothiophen-3-yl)-5-hydroxy-2-phenylpentanenitrile
SMILESN#C[C@H](c1ccccc1)[C@@H](CCO)c1ccsc1Cl
InChIInChI=1S/C15H14ClNOS/c16-15-13(7-9-19-15)12(6-8-18)14(10-17)11-4-2-1-3-5-11/h1-5,7,9,12,14,18H,6,8H2/t12-,14+/m0/s1
InChIKeyAPYOVPXCPHZBFB-GXTWGEPZSA-N
XLogP4.17
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(2-chlorothiophen-3-yl)-5-hydroxy-2-phenylpentanenitrile?
The IUPAC name of (2S,3R)-3-(2-chlorothiophen-3-yl)-5-hydroxy-2-phenylpentanenitrile (CID 125492420) is (2S,3R)-3-(2-chlorothiophen-3-yl)-5-hydroxy-2-phenylpentanenitrile.
What is the SMILES notation for (2S,3R)-3-(2-chlorothiophen-3-yl)-5-hydroxy-2-phenylpentanenitrile?
The canonical SMILES for (2S,3R)-3-(2-chlorothiophen-3-yl)-5-hydroxy-2-phenylpentanenitrile is N#C[C@H](c1ccccc1)[C@@H](CCO)c1ccsc1Cl.
What is the InChIKey of (2S,3R)-3-(2-chlorothiophen-3-yl)-5-hydroxy-2-phenylpentanenitrile?
The InChIKey is APYOVPXCPHZBFB-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H14ClNOS/c16-15-13(7-9-19-15)12(6-8-18)14(10-17)11-4-2-1-3-5-11/h1-5,7,9,12,14,18H,6,8H2/t12-,14+/m0/s1.
What are the key properties of (2S,3R)-3-(2-chlorothiophen-3-yl)-5-hydroxy-2-phenylpentanenitrile?
(2S,3R)-3-(2-chlorothiophen-3-yl)-5-hydroxy-2-phenylpentanenitrile has a molecular weight of 291.80 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(2-chlorothiophen-3-yl)-5-hydroxy-2-phenylpentanenitrile is sourced from PubChem (CID 125492420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).