(2S,3R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile

C11H13NO2S — CID 11020514

IUPAC(2S,3R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile
SMILESCc1ccc([S@](=O)[C@H](C)[C@@H](O)C#N)cc1
InChIInChI=1S/C11H13NO2S/c1-8-3-5-10(6-4-8)15(14)9(2)11(13)7-12/h3-6,9,11,13H,1-2H3/t9-,11+,15-/m1/s1
InChIKeyTWNSIWAYQZXPAC-BPYAMOTFSA-N
MW223.30 g/mol
LogP1.38
Rot. Bonds3

About (2S,3R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile

(2S,3R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile (PubChem CID 11020514) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is (2S,3R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile.

Molecular Properties

Compound Name(2S,3R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile
PubChem CID11020514
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name(2S,3R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile
SMILESCc1ccc([S@](=O)[C@H](C)[C@@H](O)C#N)cc1
InChIInChI=1S/C11H13NO2S/c1-8-3-5-10(6-4-8)15(14)9(2)11(13)7-12/h3-6,9,11,13H,1-2H3/t9-,11+,15-/m1/s1
InChIKeyTWNSIWAYQZXPAC-BPYAMOTFSA-N
XLogP1.38
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile 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

(2S,3S)-2-hydroxy-2-methyl-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile
CID 10037170
2-(4-bromophenyl)sulfinylpropanenitrile
CID 64689883
1-(difluoromethylsulfinyl)-4-methylbenzene
CID 586872
(2R)-2-hydroxy-3,3-dimethyl-2-[(1R)-1-[(R)-(4-methylphenyl)sulfinyl]ethyl]butanenitrile
CID 10265631
1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene
CID 102275551
(2S,4R,5S)-1,5-bis[(4-methylphenyl)sulfinyl]hexane-2,4-diol
CID 102094169
(4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]pentan-3-one
CID 10060133
2,3-dihydroxy-3-(4-methylphenyl)propanenitrile
CID 171869656
2-[4-(1-cyanoethylsulfinyl)phenyl]acetic acid
CID 64928194
2-hydroxy-3-(4-methylphenyl)sulfonylbutanenitrile
CID 121217021
3-(4-methylphenyl)sulfinylpentanenitrile
CID 64691280
4-methylbenzenesulfinic acid;tetrahydrate
CID 155656454

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile?
The IUPAC name of (2S,3R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile (CID 11020514) is (2S,3R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile.
What is the SMILES notation for (2S,3R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile?
The canonical SMILES for (2S,3R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile is Cc1ccc([S@](=O)[C@H](C)[C@@H](O)C#N)cc1.
What is the InChIKey of (2S,3R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile?
The InChIKey is TWNSIWAYQZXPAC-BPYAMOTFSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-8-3-5-10(6-4-8)15(14)9(2)11(13)7-12/h3-6,9,11,13H,1-2H3/t9-,11+,15-/m1/s1.
What are the key properties of (2S,3R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile?
(2S,3R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile has a molecular weight of 223.30 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile is sourced from PubChem (CID 11020514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).