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

C12H15NO2S — CID 10037170

IUPAC(2S,3S)-2-hydroxy-2-methyl-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile
SMILESCc1ccc([S@](=O)[C@@H](C)[C@@](C)(O)C#N)cc1
InChIInChI=1S/C12H15NO2S/c1-9-4-6-11(7-5-9)16(15)10(2)12(3,14)8-13/h4-7,10,14H,1-3H3/t10-,12-,16+/m0/s1
InChIKeyMGVWDZQXAXWICQ-KNHMANMVSA-N
MW237.32 g/mol
LogP1.77
Rot. Bonds3

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

(2S,3S)-2-hydroxy-2-methyl-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile (PubChem CID 10037170) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is (2S,3S)-2-hydroxy-2-methyl-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile.

Molecular Properties

Compound Name(2S,3S)-2-hydroxy-2-methyl-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile
PubChem CID10037170
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name(2S,3S)-2-hydroxy-2-methyl-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile
SMILESCc1ccc([S@](=O)[C@@H](C)[C@@](C)(O)C#N)cc1
InChIInChI=1S/C12H15NO2S/c1-9-4-6-11(7-5-9)16(15)10(2)12(3,14)8-13/h4-7,10,14H,1-3H3/t10-,12-,16+/m0/s1
InChIKeyMGVWDZQXAXWICQ-KNHMANMVSA-N
XLogP1.77
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-hydroxy-3,3-dimethyl-2-[(1R)-1-[(R)-(4-methylphenyl)sulfinyl]ethyl]butanenitrile
CID 10265631
(2R,3S)-3-[(R)-(4-methylphenyl)sulfinyl]-2-phenylbutan-2-ol
CID 11380685
(2S,3R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile
CID 11020514
1-(difluoromethylsulfinyl)-4-methylbenzene
CID 586872
(2S)-2-hydroxy-2-[(1R)-1-(4-methylphenyl)sulfinylethyl]pentanamide
CID 102330116
3-(4-methylphenyl)sulfinylpentanenitrile
CID 64691280
1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene
CID 102275551
(4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]pentan-3-one
CID 10060133
(R)-4-methyl-N-[(2S,3S)-3-[(R)-(4-methylphenyl)sulfinyl]-2-phenylbutan-2-yl]benzenesulfinamide
CID 11247321
4-methylbenzenesulfinic acid;tetrahydrate
CID 155656454
(3S)-2-methyl-3-(4-methylphenyl)sulfinyl-5-trimethylsilylpentan-2-ol
CID 101019635
(2R,3S)-2-[(benzylamino)methyl]-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylbutan-2-ol
CID 102439597

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-hydroxy-2-methyl-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile?
The IUPAC name of (2S,3S)-2-hydroxy-2-methyl-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile (CID 10037170) is (2S,3S)-2-hydroxy-2-methyl-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile.
What is the SMILES notation for (2S,3S)-2-hydroxy-2-methyl-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile?
The canonical SMILES for (2S,3S)-2-hydroxy-2-methyl-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile is Cc1ccc([S@](=O)[C@@H](C)[C@@](C)(O)C#N)cc1.
What is the InChIKey of (2S,3S)-2-hydroxy-2-methyl-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile?
The InChIKey is MGVWDZQXAXWICQ-KNHMANMVSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-9-4-6-11(7-5-9)16(15)10(2)12(3,14)8-13/h4-7,10,14H,1-3H3/t10-,12-,16+/m0/s1.
What are the key properties of (2S,3S)-2-hydroxy-2-methyl-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile?
(2S,3S)-2-hydroxy-2-methyl-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile has a molecular weight of 237.32 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-hydroxy-2-methyl-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile is sourced from PubChem (CID 10037170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).