(2S)-2-[(4-chlorophenyl)-hydroxy-methyl-oxo-λ6-sulfanyl]oxy-4-methylpentanenitrile

C13H18ClNO3S — CID 163693213

IUPAC(2S)-2-[(4-chlorophenyl)-hydroxy-methyl-oxo-λ6-sulfanyl]oxy-4-methylpentanenitrile
SMILESCC(C)C[C@@H](C#N)OS(C)(=O)(O)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO3S/c1-10(2)8-12(9-15)18-19(3,16,17)13-6-4-11(14)5-7-13/h4-7,10,12H,8H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyJUTCHDAQSQQZBL-LBPRGKRZSA-N
MW303.81 g/mol
LogP3.49
Rot. Bonds5

About (2S)-2-[(4-chlorophenyl)-hydroxy-methyl-oxo-λ6-sulfanyl]oxy-4-methylpentanenitrile

(2S)-2-[(4-chlorophenyl)-hydroxy-methyl-oxo-λ6-sulfanyl]oxy-4-methylpentanenitrile (PubChem CID 163693213) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)-hydroxy-methyl-oxo-λ6-sulfanyl]oxy-4-methylpentanenitrile.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)-hydroxy-methyl-oxo-λ6-sulfanyl]oxy-4-methylpentanenitrile
PubChem CID163693213
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Name(2S)-2-[(4-chlorophenyl)-hydroxy-methyl-oxo-λ6-sulfanyl]oxy-4-methylpentanenitrile
SMILESCC(C)C[C@@H](C#N)OS(C)(=O)(O)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO3S/c1-10(2)8-12(9-15)18-19(3,16,17)13-6-4-11(14)5-7-13/h4-7,10,12H,8H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyJUTCHDAQSQQZBL-LBPRGKRZSA-N
XLogP3.49
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)ethoxy-hydroxy-dimethyl-oxo-λ6-sulfane
CID 123849990
2-(4-chlorophenyl)-N-[(1S)-1-cyano-3-methylbutyl]acetamide
CID 94694538
[(1R)-1-cyanoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7648864
[(1S)-1-cyano-3-methylbutyl] ethyl carbonate
CID 102577018
1-chloro-4-(2,5-dimethylhexan-3-yl)benzene
CID 123685686
ethyl 3-(4-chlorophenyl)-3-cyanopropanoate
CID 13074184
N-(1-cyano-3-methylbutyl)-3,4-difluorobenzamide
CID 82131693
2-(4-fluoro-3-methylphenyl)-4-methylpentanenitrile
CID 82077124
[(S)-(4-chlorophenyl)-cyanomethyl] ethyl carbonate
CID 11310993
2-(5-chloro-2-methoxyphenyl)-4-methylpentanenitrile
CID 82083990
ethyl 3-(4-chlorophenyl)-4-methyl-1-(2-methylpropyl)-5-(trifluoromethyl)pyrrole-2-carboxylate
CID 118169755
1-(4-chlorophenyl)sulfonyl-3-methylbutan-2-ol
CID 106584897

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)-hydroxy-methyl-oxo-λ6-sulfanyl]oxy-4-methylpentanenitrile?
The IUPAC name of (2S)-2-[(4-chlorophenyl)-hydroxy-methyl-oxo-λ6-sulfanyl]oxy-4-methylpentanenitrile (CID 163693213) is (2S)-2-[(4-chlorophenyl)-hydroxy-methyl-oxo-λ6-sulfanyl]oxy-4-methylpentanenitrile.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)-hydroxy-methyl-oxo-λ6-sulfanyl]oxy-4-methylpentanenitrile?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)-hydroxy-methyl-oxo-λ6-sulfanyl]oxy-4-methylpentanenitrile is CC(C)C[C@@H](C#N)OS(C)(=O)(O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)-hydroxy-methyl-oxo-λ6-sulfanyl]oxy-4-methylpentanenitrile?
The InChIKey is JUTCHDAQSQQZBL-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-10(2)8-12(9-15)18-19(3,16,17)13-6-4-11(14)5-7-13/h4-7,10,12H,8H2,1-3H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)-hydroxy-methyl-oxo-λ6-sulfanyl]oxy-4-methylpentanenitrile?
(2S)-2-[(4-chlorophenyl)-hydroxy-methyl-oxo-λ6-sulfanyl]oxy-4-methylpentanenitrile has a molecular weight of 303.81 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)-hydroxy-methyl-oxo-λ6-sulfanyl]oxy-4-methylpentanenitrile is sourced from PubChem (CID 163693213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).