(2S)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-ol

C12H18O2S — CID 10933197

IUPAC(2S)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-ol
SMILESCc1ccc([S@](=O)C[C@@H](O)C(C)C)cc1
InChIInChI=1S/C12H18O2S/c1-9(2)12(13)8-15(14)11-6-4-10(3)5-7-11/h4-7,9,12-13H,8H2,1-3H3/t12-,15-/m1/s1
InChIKeyKJKODYVDGQSJEV-IUODEOHRSA-N
MW226.34 g/mol
LogP2.12
Rot. Bonds4

About (2S)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-ol

(2S)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-ol (PubChem CID 10933197) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is (2S)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-ol.

Molecular Properties

Compound Name(2S)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-ol
PubChem CID10933197
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name(2S)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-ol
SMILESCc1ccc([S@](=O)C[C@@H](O)C(C)C)cc1
InChIInChI=1S/C12H18O2S/c1-9(2)12(13)8-15(14)11-6-4-10(3)5-7-11/h4-7,9,12-13H,8H2,1-3H3/t12-,15-/m1/s1
InChIKeyKJKODYVDGQSJEV-IUODEOHRSA-N
XLogP2.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Methanol, 1-[(4-methylphenyl)sulfonyl]-
CID 75131
Ethanol, 2-[(4-methylphenyl)sulfonyl]-
CID 89682
Ethanol, 2-[(4-methylphenyl)thio]-
CID 83313
Acetic acid, thio-, S,S'-(2-hydroxytrimethylene) ester, p-toluenesulfonate
CID 55328
1-(Benzylsulfinyl)-3-ethoxy-2-propanol
CID 3670604
1-Methyl-4-[(1-vinyl-3-butenyl)sulfonyl]benzene
CID 5006204
3-(4-Methylbenzene-1-sulfonyl)propane-1,2-diol
CID 115623
4-[(4-Methylphenyl)sulfonyl]tetrahydro-3-thiopheneol 1,1-dioxide
CID 2829781
1-(Benzylsulfinyl)-3-isopropoxy-2-propanol
CID 2843110
N-[bis(2-hydroxyethyl)-lambda~4~-sulfanylidene]-4-methylbenzenesulfonamide
CID 257521
(E)-1-(p-Tolylsulfonyl)-1-propen-3-ol
CID 1735958
1,2-Propanediol, 3-(o-tolylthio)-
CID 115624

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-ol?
The IUPAC name of (2S)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-ol (CID 10933197) is (2S)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-ol.
What is the SMILES notation for (2S)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-ol?
The canonical SMILES for (2S)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-ol is Cc1ccc([S@](=O)C[C@@H](O)C(C)C)cc1.
What is the InChIKey of (2S)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-ol?
The InChIKey is KJKODYVDGQSJEV-IUODEOHRSA-N. The full InChI is InChI=1S/C12H18O2S/c1-9(2)12(13)8-15(14)11-6-4-10(3)5-7-11/h4-7,9,12-13H,8H2,1-3H3/t12-,15-/m1/s1.
What are the key properties of (2S)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-ol?
(2S)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-ol has a molecular weight of 226.34 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-ol is sourced from PubChem (CID 10933197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).