(3S)-2-methyl-3-[2-(4-methylphenyl)sulfinylphenyl]butan-2-ol

C18H22O2S — CID 101071114

IUPAC(3S)-2-methyl-3-[2-(4-methylphenyl)sulfinylphenyl]butan-2-ol
SMILESCc1ccc(S(=O)c2ccccc2[C@H](C)C(C)(C)O)cc1
InChIInChI=1S/C18H22O2S/c1-13-9-11-15(12-10-13)21(20)17-8-6-5-7-16(17)14(2)18(3,4)19/h5-12,14,19H,1-4H3/t14-,21?/m0/s1
InChIKeyQFANRURBVBOFBH-YXWRBFHGSA-N
MW302.44 g/mol
LogP4.04
Rot. Bonds4

About (3S)-2-methyl-3-[2-(4-methylphenyl)sulfinylphenyl]butan-2-ol

(3S)-2-methyl-3-[2-(4-methylphenyl)sulfinylphenyl]butan-2-ol (PubChem CID 101071114) has the molecular formula C18H22O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is (3S)-2-methyl-3-[2-(4-methylphenyl)sulfinylphenyl]butan-2-ol.

Molecular Properties

Compound Name(3S)-2-methyl-3-[2-(4-methylphenyl)sulfinylphenyl]butan-2-ol
PubChem CID101071114
Molecular FormulaC18H22O2S
Molecular Weight302.44 g/mol
Exact Mass302.13
IUPAC Name(3S)-2-methyl-3-[2-(4-methylphenyl)sulfinylphenyl]butan-2-ol
SMILESCc1ccc(S(=O)c2ccccc2[C@H](C)C(C)(C)O)cc1
InChIInChI=1S/C18H22O2S/c1-13-9-11-15(12-10-13)21(20)17-8-6-5-7-16(17)14(2)18(3,4)19/h5-12,14,19H,1-4H3/t14-,21?/m0/s1
InChIKeyQFANRURBVBOFBH-YXWRBFHGSA-N
XLogP4.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfinylbenzene
CID 102282736
(1S,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol
CID 135061397
4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]pent-4-enenitrile
CID 62705083
(1R,2S)-1-(4-chlorophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol
CID 135061588
(3S)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]pent-1-en-3-ol
CID 25216070
1-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]benzene
CID 102101536
(E)-2-[2-(4-methylphenyl)sulfinylphenyl]hex-4-enenitrile
CID 102292041
N-[(S)-cyano-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]-4-methylbenzenesulfonamide
CID 16754095
(3R)-2-iodo-3-[[2-[(R)-(4-methylphenyl)sulfinyl]phenyl]methyl]pent-1-en-3-ol
CID 42624545
(2R,3S)-3-[(R)-(4-methylphenyl)sulfinyl]-2-phenylbutan-2-ol
CID 11380685
tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-fluoro-4-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butanoate
CID 57342647
N-[(1R,2S)-1-(2-bromophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethyl]-4-methylbenzenesulfinamide
CID 135060994

Frequently Asked Questions

What is the IUPAC name of (3S)-2-methyl-3-[2-(4-methylphenyl)sulfinylphenyl]butan-2-ol?
The IUPAC name of (3S)-2-methyl-3-[2-(4-methylphenyl)sulfinylphenyl]butan-2-ol (CID 101071114) is (3S)-2-methyl-3-[2-(4-methylphenyl)sulfinylphenyl]butan-2-ol.
What is the SMILES notation for (3S)-2-methyl-3-[2-(4-methylphenyl)sulfinylphenyl]butan-2-ol?
The canonical SMILES for (3S)-2-methyl-3-[2-(4-methylphenyl)sulfinylphenyl]butan-2-ol is Cc1ccc(S(=O)c2ccccc2[C@H](C)C(C)(C)O)cc1.
What is the InChIKey of (3S)-2-methyl-3-[2-(4-methylphenyl)sulfinylphenyl]butan-2-ol?
The InChIKey is QFANRURBVBOFBH-YXWRBFHGSA-N. The full InChI is InChI=1S/C18H22O2S/c1-13-9-11-15(12-10-13)21(20)17-8-6-5-7-16(17)14(2)18(3,4)19/h5-12,14,19H,1-4H3/t14-,21?/m0/s1.
What are the key properties of (3S)-2-methyl-3-[2-(4-methylphenyl)sulfinylphenyl]butan-2-ol?
(3S)-2-methyl-3-[2-(4-methylphenyl)sulfinylphenyl]butan-2-ol has a molecular weight of 302.44 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-methyl-3-[2-(4-methylphenyl)sulfinylphenyl]butan-2-ol is sourced from PubChem (CID 101071114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).