(2S,3R,4S,5R,6R)-2-(4-tert-butylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol

C16H24O5S — CID 69404202

IUPAC(2S,3R,4S,5R,6R)-2-(4-tert-butylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)(C)c1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C16H24O5S/c1-16(2,3)9-4-6-10(7-5-9)22-15-14(20)13(19)12(18)11(8-17)21-15/h4-7,11-15,17-20H,8H2,1-3H3/t11-,12+,13+,14-,15+/m1/s1
InChIKeyWMAALEARWSOWCZ-FQKPHLNHSA-N
MW328.43 g/mol
LogP0.88
Rot. Bonds3

About (2S,3R,4S,5R,6R)-2-(4-tert-butylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-(4-tert-butylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 69404202) has the molecular formula C16H24O5S and a molecular weight of 328.43 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-(4-tert-butylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-(4-tert-butylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID69404202
Molecular FormulaC16H24O5S
Molecular Weight328.43 g/mol
Exact Mass328.13
IUPAC Name(2S,3R,4S,5R,6R)-2-(4-tert-butylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)(C)c1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C16H24O5S/c1-16(2,3)9-4-6-10(7-5-9)22-15-14(20)13(19)12(18)11(8-17)21-15/h4-7,11-15,17-20H,8H2,1-3H3/t11-,12+,13+,14-,15+/m1/s1
InChIKeyWMAALEARWSOWCZ-FQKPHLNHSA-N
XLogP0.88
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4S,5R,6R)-2-(4-tert-butylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(3R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
CID 139024639
(2S,3R,4S,5R,6R)-2-(4-aminophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7408088
(2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 11140243
(3S,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 70671710
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 22879779
2-(hydroxymethyl)-6-[4-(methylamino)phenyl]sulfanyloxane-3,4,5-triol
CID 45157604
(2R,3R,4R)-2-(hydroxymethyl)-5-phenylsulfanyloxolane-3,4-diol
CID 54042822
(3S,4S,5S,6R)-2-tert-butylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 167420678
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-5-methyl-6-(4-methylphenyl)sulfanyloxane-3,4-diol
CID 178078507
(2S,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxane-3,4-diol
CID 137498507
N-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]prop-2-enamide
CID 132529289
2,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl]cyclohexa-2,5-diene-1,4-dione
CID 10323550

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-(4-tert-butylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-(4-tert-butylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol (CID 69404202) is (2S,3R,4S,5R,6R)-2-(4-tert-butylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-(4-tert-butylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-(4-tert-butylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)(C)c1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-(4-tert-butylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is WMAALEARWSOWCZ-FQKPHLNHSA-N. The full InChI is InChI=1S/C16H24O5S/c1-16(2,3)9-4-6-10(7-5-9)22-15-14(20)13(19)12(18)11(8-17)21-15/h4-7,11-15,17-20H,8H2,1-3H3/t11-,12+,13+,14-,15+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-(4-tert-butylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-(4-tert-butylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 328.43 g/mol, XLogP of 0.88, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-(4-tert-butylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 69404202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).