(3R,4S,6S)-2-ethyl-6-phenylsulfanyloxane-3,4,5-triol

C13H18O4S — CID 58536879

IUPAC(3R,4S,6S)-2-ethyl-6-phenylsulfanyloxane-3,4,5-triol
SMILESCCC1O[C@@H](Sc2ccccc2)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H18O4S/c1-2-9-10(14)11(15)12(16)13(17-9)18-8-6-4-3-5-7-8/h3-7,9-16H,2H2,1H3/t9?,10-,11-,12?,13-/m0/s1
InChIKeyOQHVEYBHIKEMHA-IJTJVXSJSA-N
MW270.35 g/mol
LogP1.00
Rot. Bonds3

About (3R,4S,6S)-2-ethyl-6-phenylsulfanyloxane-3,4,5-triol

(3R,4S,6S)-2-ethyl-6-phenylsulfanyloxane-3,4,5-triol (PubChem CID 58536879) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is (3R,4S,6S)-2-ethyl-6-phenylsulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,6S)-2-ethyl-6-phenylsulfanyloxane-3,4,5-triol
PubChem CID58536879
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name(3R,4S,6S)-2-ethyl-6-phenylsulfanyloxane-3,4,5-triol
SMILESCCC1O[C@@H](Sc2ccccc2)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H18O4S/c1-2-9-10(14)11(15)12(16)13(17-9)18-8-6-4-3-5-7-8/h3-7,9-16H,2H2,1H3/t9?,10-,11-,12?,13-/m0/s1
InChIKeyOQHVEYBHIKEMHA-IJTJVXSJSA-N
XLogP1.00
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

phenyl thio-beta-D-galactopyranoside
CID 2802071
2-methyl-6-[(E)-3-phenylprop-2-enyl]sulfanyloxane-3,4,5-triol
CID 20258403
2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enyl]sulfanyloxane-3,4,5-triol
CID 20258413
(2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-(p-tolylthio)tetrahydro-2H-pyran-3,4,5-triol
CID 7315241
(2R,3S,4S,5S,6R)-2-(Benzylthio)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 53324146
alpha-D-Glucopyranoside, phenyl 1-thio-
CID 54171670
beta-D-Glucofuranoside, phenyl 1-thio-
CID 57147889
Phenyl beta-D-thiogalactopyranoside
CID 314404
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(phenylsulfanylmethyl)oxolane-3,4-diol
CID 46875436
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(4-propan-2-ylphenyl)sulfanyloxane-3,4,5-triol
CID 172461518
(3S,4S,2R,5R)-5-(Hydroxymethyl)-2-(phenylthiomethyl)oxolane-3,4-diol
CID 479977
(2S,3S,4S,5R)-5-(Hydroxymethyl)-2-(phenylthiomethyl)oxolane-3,4-diol
CID 479994

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6S)-2-ethyl-6-phenylsulfanyloxane-3,4,5-triol?
The IUPAC name of (3R,4S,6S)-2-ethyl-6-phenylsulfanyloxane-3,4,5-triol (CID 58536879) is (3R,4S,6S)-2-ethyl-6-phenylsulfanyloxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,6S)-2-ethyl-6-phenylsulfanyloxane-3,4,5-triol?
The canonical SMILES for (3R,4S,6S)-2-ethyl-6-phenylsulfanyloxane-3,4,5-triol is CCC1O[C@@H](Sc2ccccc2)C(O)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,6S)-2-ethyl-6-phenylsulfanyloxane-3,4,5-triol?
The InChIKey is OQHVEYBHIKEMHA-IJTJVXSJSA-N. The full InChI is InChI=1S/C13H18O4S/c1-2-9-10(14)11(15)12(16)13(17-9)18-8-6-4-3-5-7-8/h3-7,9-16H,2H2,1H3/t9?,10-,11-,12?,13-/m0/s1.
What are the key properties of (3R,4S,6S)-2-ethyl-6-phenylsulfanyloxane-3,4,5-triol?
(3R,4S,6S)-2-ethyl-6-phenylsulfanyloxane-3,4,5-triol has a molecular weight of 270.35 g/mol, XLogP of 1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6S)-2-ethyl-6-phenylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 58536879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).