(2S,4R)-5-[(R)-(4-methylphenyl)sulfinyl]pentane-1,2,4-triol

C12H18O4S — CID 44545147

IUPAC(2S,4R)-5-[(R)-(4-methylphenyl)sulfinyl]pentane-1,2,4-triol
SMILESCc1ccc([S@](=O)C[C@H](O)C[C@H](O)CO)cc1
InChIInChI=1S/C12H18O4S/c1-9-2-4-12(5-3-9)17(16)8-11(15)6-10(14)7-13/h2-5,10-11,13-15H,6-8H2,1H3/t10-,11+,17+/m0/s1
InChIKeyQQBISVMICAOJAU-WVQJBOLRSA-N
MW258.34 g/mol
LogP0.21
Rot. Bonds6

About (2S,4R)-5-[(R)-(4-methylphenyl)sulfinyl]pentane-1,2,4-triol

(2S,4R)-5-[(R)-(4-methylphenyl)sulfinyl]pentane-1,2,4-triol (PubChem CID 44545147) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is (2S,4R)-5-[(R)-(4-methylphenyl)sulfinyl]pentane-1,2,4-triol.

Molecular Properties

Compound Name(2S,4R)-5-[(R)-(4-methylphenyl)sulfinyl]pentane-1,2,4-triol
PubChem CID44545147
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name(2S,4R)-5-[(R)-(4-methylphenyl)sulfinyl]pentane-1,2,4-triol
SMILESCc1ccc([S@](=O)C[C@H](O)C[C@H](O)CO)cc1
InChIInChI=1S/C12H18O4S/c1-9-2-4-12(5-3-9)17(16)8-11(15)6-10(14)7-13/h2-5,10-11,13-15H,6-8H2,1H3/t10-,11+,17+/m0/s1
InChIKeyQQBISVMICAOJAU-WVQJBOLRSA-N
XLogP0.21
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R,5S)-1,5-bis[(4-methylphenyl)sulfinyl]hexane-2,4-diol
CID 102094169
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CID 10932431
1-(4-methylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol
CID 115476871
(6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one
CID 10945449
(2R,3S)-1-bromo-4-(4-methylphenyl)sulfinylbutane-2,3-diol
CID 100945060
(2R)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylpropan-2-ol
CID 102096195
(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 13026509
(1R)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 13026508
methyl (5R)-5-hydroxy-6-(4-methylphenyl)sulfinyl-3-oxohexanoate
CID 100993061
methyl (5S)-5-hydroxy-6-(4-methylphenyl)sulfinylhexanoate
CID 141448734
(2S)-1-[(R)-(4-methylphenyl)sulfinyl]hept-3-yn-2-ol
CID 10966931
1-(2,2-dimethoxyethylsulfinyl)-4-methylbenzene
CID 66220895

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5-[(R)-(4-methylphenyl)sulfinyl]pentane-1,2,4-triol?
The IUPAC name of (2S,4R)-5-[(R)-(4-methylphenyl)sulfinyl]pentane-1,2,4-triol (CID 44545147) is (2S,4R)-5-[(R)-(4-methylphenyl)sulfinyl]pentane-1,2,4-triol.
What is the SMILES notation for (2S,4R)-5-[(R)-(4-methylphenyl)sulfinyl]pentane-1,2,4-triol?
The canonical SMILES for (2S,4R)-5-[(R)-(4-methylphenyl)sulfinyl]pentane-1,2,4-triol is Cc1ccc([S@](=O)C[C@H](O)C[C@H](O)CO)cc1.
What is the InChIKey of (2S,4R)-5-[(R)-(4-methylphenyl)sulfinyl]pentane-1,2,4-triol?
The InChIKey is QQBISVMICAOJAU-WVQJBOLRSA-N. The full InChI is InChI=1S/C12H18O4S/c1-9-2-4-12(5-3-9)17(16)8-11(15)6-10(14)7-13/h2-5,10-11,13-15H,6-8H2,1H3/t10-,11+,17+/m0/s1.
What are the key properties of (2S,4R)-5-[(R)-(4-methylphenyl)sulfinyl]pentane-1,2,4-triol?
(2S,4R)-5-[(R)-(4-methylphenyl)sulfinyl]pentane-1,2,4-triol has a molecular weight of 258.34 g/mol, XLogP of 0.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-5-[(R)-(4-methylphenyl)sulfinyl]pentane-1,2,4-triol is sourced from PubChem (CID 44545147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).