(2R,3S)-3-[(R)-(4-methylphenyl)sulfinyl]-2-phenylbutan-2-ol

C17H20O2S — CID 11380685

IUPAC(2R,3S)-3-[(R)-(4-methylphenyl)sulfinyl]-2-phenylbutan-2-ol
SMILESCc1ccc([S@](=O)[C@@H](C)[C@](C)(O)c2ccccc2)cc1
InChIInChI=1S/C17H20O2S/c1-13-9-11-16(12-10-13)20(19)14(2)17(3,18)15-7-5-4-6-8-15/h4-12,14,18H,1-3H3/t14-,17-,20+/m0/s1
InChIKeyVVDAVIYBYQUADW-GZRFBZBPSA-N
MW288.41 g/mol
LogP3.40
Rot. Bonds4

About (2R,3S)-3-[(R)-(4-methylphenyl)sulfinyl]-2-phenylbutan-2-ol

(2R,3S)-3-[(R)-(4-methylphenyl)sulfinyl]-2-phenylbutan-2-ol (PubChem CID 11380685) has the molecular formula C17H20O2S and a molecular weight of 288.41 g/mol. Its IUPAC name is (2R,3S)-3-[(R)-(4-methylphenyl)sulfinyl]-2-phenylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-[(R)-(4-methylphenyl)sulfinyl]-2-phenylbutan-2-ol
PubChem CID11380685
Molecular FormulaC17H20O2S
Molecular Weight288.41 g/mol
Exact Mass288.12
IUPAC Name(2R,3S)-3-[(R)-(4-methylphenyl)sulfinyl]-2-phenylbutan-2-ol
SMILESCc1ccc([S@](=O)[C@@H](C)[C@](C)(O)c2ccccc2)cc1
InChIInChI=1S/C17H20O2S/c1-13-9-11-16(12-10-13)20(19)14(2)17(3,18)15-7-5-4-6-8-15/h4-12,14,18H,1-3H3/t14-,17-,20+/m0/s1
InChIKeyVVDAVIYBYQUADW-GZRFBZBPSA-N
XLogP3.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-4-methyl-N-[(2S,3S)-3-[(R)-(4-methylphenyl)sulfinyl]-2-phenylbutan-2-yl]benzenesulfinamide
CID 11247321
(2S,3S)-2-hydroxy-2-methyl-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile
CID 10037170
1-methyl-4-(2-phenylpropan-2-ylsulfinyl)benzene
CID 10825129
(2R,3S)-2-[(benzylamino)methyl]-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylbutan-2-ol
CID 102439597
(2R)-2-hydroxy-3,3-dimethyl-2-[(1R)-1-[(R)-(4-methylphenyl)sulfinyl]ethyl]butanenitrile
CID 10265631
(3R)-2-methyl-4-[methyl(diphenyl)silyl]-3-[(R)-(4-methylphenyl)sulfinyl]butan-2-ol
CID 10502363
(2R)-3-methyl-2-(4-methylphenyl)butan-2-ol
CID 93299009
(2S)-2-hydroxy-2-[(1R)-1-(4-methylphenyl)sulfinylethyl]pentanamide
CID 102330116
1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene
CID 102275551
(3S)-2-methyl-3-[2-(4-methylphenyl)sulfinylphenyl]butan-2-ol
CID 101071114
3-hydroxy-2-methyl-3-phenylbutanal
CID 140584728
(4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]pentan-3-one
CID 10060133

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[(R)-(4-methylphenyl)sulfinyl]-2-phenylbutan-2-ol?
The IUPAC name of (2R,3S)-3-[(R)-(4-methylphenyl)sulfinyl]-2-phenylbutan-2-ol (CID 11380685) is (2R,3S)-3-[(R)-(4-methylphenyl)sulfinyl]-2-phenylbutan-2-ol.
What is the SMILES notation for (2R,3S)-3-[(R)-(4-methylphenyl)sulfinyl]-2-phenylbutan-2-ol?
The canonical SMILES for (2R,3S)-3-[(R)-(4-methylphenyl)sulfinyl]-2-phenylbutan-2-ol is Cc1ccc([S@](=O)[C@@H](C)[C@](C)(O)c2ccccc2)cc1.
What is the InChIKey of (2R,3S)-3-[(R)-(4-methylphenyl)sulfinyl]-2-phenylbutan-2-ol?
The InChIKey is VVDAVIYBYQUADW-GZRFBZBPSA-N. The full InChI is InChI=1S/C17H20O2S/c1-13-9-11-16(12-10-13)20(19)14(2)17(3,18)15-7-5-4-6-8-15/h4-12,14,18H,1-3H3/t14-,17-,20+/m0/s1.
What are the key properties of (2R,3S)-3-[(R)-(4-methylphenyl)sulfinyl]-2-phenylbutan-2-ol?
(2R,3S)-3-[(R)-(4-methylphenyl)sulfinyl]-2-phenylbutan-2-ol has a molecular weight of 288.41 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[(R)-(4-methylphenyl)sulfinyl]-2-phenylbutan-2-ol is sourced from PubChem (CID 11380685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).