(3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]pentane-2,4-diol

C14H22O4S — CID 10356675

IUPAC(3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]pentane-2,4-diol
SMILESCc1ccc(S(=O)(=O)C[C@@H]([C@H](C)O)C(C)(C)O)cc1
InChIInChI=1S/C14H22O4S/c1-10-5-7-12(8-6-10)19(17,18)9-13(11(2)15)14(3,4)16/h5-8,11,13,15-16H,9H2,1-4H3/t11-,13-/m0/s1
InChIKeyYIJFDWHQMHLYDR-AAEUAGOBSA-N
MW286.39 g/mol
LogP1.54
Rot. Bonds5

About (3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]pentane-2,4-diol

(3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]pentane-2,4-diol (PubChem CID 10356675) has the molecular formula C14H22O4S and a molecular weight of 286.39 g/mol. Its IUPAC name is (3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]pentane-2,4-diol.

Molecular Properties

Compound Name(3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]pentane-2,4-diol
PubChem CID10356675
Molecular FormulaC14H22O4S
Molecular Weight286.39 g/mol
Exact Mass286.12
IUPAC Name(3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]pentane-2,4-diol
SMILESCc1ccc(S(=O)(=O)C[C@@H]([C@H](C)O)C(C)(C)O)cc1
InChIInChI=1S/C14H22O4S/c1-10-5-7-12(8-6-10)19(17,18)9-13(11(2)15)14(3,4)16/h5-8,11,13,15-16H,9H2,1-4H3/t11-,13-/m0/s1
InChIKeyYIJFDWHQMHLYDR-AAEUAGOBSA-N
XLogP1.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ethanol, 2-[(4-methylphenyl)sulfonyl]-
CID 89682
Acetic acid, thio-, S,S'-(2-hydroxytrimethylene) ester, p-toluenesulfonate
CID 55328
3-(4-Methylbenzene-1-sulfonyl)propane-1,2-diol
CID 115623
2-Methyl-4-[(4-methylbenzenesulfonyl)oxy]butan-2-ol
CID 14001295
2-Methyl-1,3-di[(4-methylphenyl)sulfonyl]propan-2-ol
CID 2740216
4-[(4-Methylphenyl)sulfonyl]tetrahydro-3-thiopheneol 1,1-dioxide
CID 2829781
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-(p-tolylthio)-
CID 115625
3-(2-Hydroxypropan-2-yl)cyclobutyl 4-methylbenzene-1-sulfonate
CID 129247437
1,1,1-Trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol
CID 155931068
2-Methyl-3-[(4-methylphenyl)sulfonyl]-4-penten-2-ol
CID 13283434

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]pentane-2,4-diol?
The IUPAC name of (3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]pentane-2,4-diol (CID 10356675) is (3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]pentane-2,4-diol.
What is the SMILES notation for (3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]pentane-2,4-diol?
The canonical SMILES for (3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]pentane-2,4-diol is Cc1ccc(S(=O)(=O)C[C@@H]([C@H](C)O)C(C)(C)O)cc1.
What is the InChIKey of (3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]pentane-2,4-diol?
The InChIKey is YIJFDWHQMHLYDR-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H22O4S/c1-10-5-7-12(8-6-10)19(17,18)9-13(11(2)15)14(3,4)16/h5-8,11,13,15-16H,9H2,1-4H3/t11-,13-/m0/s1.
What are the key properties of (3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]pentane-2,4-diol?
(3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]pentane-2,4-diol has a molecular weight of 286.39 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]pentane-2,4-diol is sourced from PubChem (CID 10356675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).