(2R)-2-hydroxy-3,3-dimethyl-2-[(1R)-1-[(R)-(4-methylphenyl)sulfinyl]ethyl]butanenitrile

C15H21NO2S — CID 10265631

IUPAC(2R)-2-hydroxy-3,3-dimethyl-2-[(1R)-1-[(R)-(4-methylphenyl)sulfinyl]ethyl]butanenitrile
SMILESCc1ccc([S@](=O)[C@H](C)[C@](O)(C#N)C(C)(C)C)cc1
InChIInChI=1S/C15H21NO2S/c1-11-6-8-13(9-7-11)19(18)12(2)15(17,10-16)14(3,4)5/h6-9,12,17H,1-5H3/t12-,15-,19-/m1/s1
InChIKeyAPFYMWWNLSJBDG-KPAZRMRSSA-N
MW279.41 g/mol
LogP2.79
Rot. Bonds3

About (2R)-2-hydroxy-3,3-dimethyl-2-[(1R)-1-[(R)-(4-methylphenyl)sulfinyl]ethyl]butanenitrile

(2R)-2-hydroxy-3,3-dimethyl-2-[(1R)-1-[(R)-(4-methylphenyl)sulfinyl]ethyl]butanenitrile (PubChem CID 10265631) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is (2R)-2-hydroxy-3,3-dimethyl-2-[(1R)-1-[(R)-(4-methylphenyl)sulfinyl]ethyl]butanenitrile.

Molecular Properties

Compound Name(2R)-2-hydroxy-3,3-dimethyl-2-[(1R)-1-[(R)-(4-methylphenyl)sulfinyl]ethyl]butanenitrile
PubChem CID10265631
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Name(2R)-2-hydroxy-3,3-dimethyl-2-[(1R)-1-[(R)-(4-methylphenyl)sulfinyl]ethyl]butanenitrile
SMILESCc1ccc([S@](=O)[C@H](C)[C@](O)(C#N)C(C)(C)C)cc1
InChIInChI=1S/C15H21NO2S/c1-11-6-8-13(9-7-11)19(18)12(2)15(17,10-16)14(3,4)5/h6-9,12,17H,1-5H3/t12-,15-,19-/m1/s1
InChIKeyAPFYMWWNLSJBDG-KPAZRMRSSA-N
XLogP2.79
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.79
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

(2S,3S)-2-hydroxy-2-methyl-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile
CID 10037170
(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
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
3-(4-methylphenyl)sulfinylpentanenitrile
CID 64691280
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 (2R)-2-hydroxy-3,3-dimethyl-2-[(1R)-1-[(R)-(4-methylphenyl)sulfinyl]ethyl]butanenitrile?
The IUPAC name of (2R)-2-hydroxy-3,3-dimethyl-2-[(1R)-1-[(R)-(4-methylphenyl)sulfinyl]ethyl]butanenitrile (CID 10265631) is (2R)-2-hydroxy-3,3-dimethyl-2-[(1R)-1-[(R)-(4-methylphenyl)sulfinyl]ethyl]butanenitrile.
What is the SMILES notation for (2R)-2-hydroxy-3,3-dimethyl-2-[(1R)-1-[(R)-(4-methylphenyl)sulfinyl]ethyl]butanenitrile?
The canonical SMILES for (2R)-2-hydroxy-3,3-dimethyl-2-[(1R)-1-[(R)-(4-methylphenyl)sulfinyl]ethyl]butanenitrile is Cc1ccc([S@](=O)[C@H](C)[C@](O)(C#N)C(C)(C)C)cc1.
What is the InChIKey of (2R)-2-hydroxy-3,3-dimethyl-2-[(1R)-1-[(R)-(4-methylphenyl)sulfinyl]ethyl]butanenitrile?
The InChIKey is APFYMWWNLSJBDG-KPAZRMRSSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-11-6-8-13(9-7-11)19(18)12(2)15(17,10-16)14(3,4)5/h6-9,12,17H,1-5H3/t12-,15-,19-/m1/s1.
What are the key properties of (2R)-2-hydroxy-3,3-dimethyl-2-[(1R)-1-[(R)-(4-methylphenyl)sulfinyl]ethyl]butanenitrile?
(2R)-2-hydroxy-3,3-dimethyl-2-[(1R)-1-[(R)-(4-methylphenyl)sulfinyl]ethyl]butanenitrile has a molecular weight of 279.41 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-3,3-dimethyl-2-[(1R)-1-[(R)-(4-methylphenyl)sulfinyl]ethyl]butanenitrile is sourced from PubChem (CID 10265631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).