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

C14H20O3S — CID 58536872

IUPAC(3R,4S,6S)-2-ethyl-4-methyl-6-phenylsulfanyloxane-3,5-diol
SMILESCCC1O[C@@H](Sc2ccccc2)C(O)[C@@H](C)[C@H]1O
InChIInChI=1S/C14H20O3S/c1-3-11-12(15)9(2)13(16)14(17-11)18-10-7-5-4-6-8-10/h4-9,11-16H,3H2,1-2H3/t9-,11?,12+,13?,14-/m0/s1
InChIKeySKPUQJGFSXDNRJ-KWLOYBESSA-N
MW268.38 g/mol
LogP2.27
Rot. Bonds3

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

(3R,4S,6S)-2-ethyl-4-methyl-6-phenylsulfanyloxane-3,5-diol (PubChem CID 58536872) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is (3R,4S,6S)-2-ethyl-4-methyl-6-phenylsulfanyloxane-3,5-diol.

Molecular Properties

Compound Name(3R,4S,6S)-2-ethyl-4-methyl-6-phenylsulfanyloxane-3,5-diol
PubChem CID58536872
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name(3R,4S,6S)-2-ethyl-4-methyl-6-phenylsulfanyloxane-3,5-diol
SMILESCCC1O[C@@H](Sc2ccccc2)C(O)[C@@H](C)[C@H]1O
InChIInChI=1S/C14H20O3S/c1-3-11-12(15)9(2)13(16)14(17-11)18-10-7-5-4-6-8-10/h4-9,11-16H,3H2,1-2H3/t9-,11?,12+,13?,14-/m0/s1
InChIKeySKPUQJGFSXDNRJ-KWLOYBESSA-N
XLogP2.27
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
Phenylethyl thio-beta-D-galactopyranoside
CID 2733797
2-(methoxymethyl)-6-[(E)-3-phenylprop-2-enyl]sulfanyloxane-3,4,5-triol
CID 20258426
(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
Phenyl beta-D-thiogalactopyranoside
CID 314404
1(3-Phenpropyl)-B-galactopyranoside
CID 23275788
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(2-phenylethylsulfanyl)oxane-3,4,5-triol
CID 53317576
(2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(Z)-2-methyl-3-phenylsulfanylprop-2-enyl]oxane-3,4-diol
CID 71456287

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6S)-2-ethyl-4-methyl-6-phenylsulfanyloxane-3,5-diol?
The IUPAC name of (3R,4S,6S)-2-ethyl-4-methyl-6-phenylsulfanyloxane-3,5-diol (CID 58536872) is (3R,4S,6S)-2-ethyl-4-methyl-6-phenylsulfanyloxane-3,5-diol.
What is the SMILES notation for (3R,4S,6S)-2-ethyl-4-methyl-6-phenylsulfanyloxane-3,5-diol?
The canonical SMILES for (3R,4S,6S)-2-ethyl-4-methyl-6-phenylsulfanyloxane-3,5-diol is CCC1O[C@@H](Sc2ccccc2)C(O)[C@@H](C)[C@H]1O.
What is the InChIKey of (3R,4S,6S)-2-ethyl-4-methyl-6-phenylsulfanyloxane-3,5-diol?
The InChIKey is SKPUQJGFSXDNRJ-KWLOYBESSA-N. The full InChI is InChI=1S/C14H20O3S/c1-3-11-12(15)9(2)13(16)14(17-11)18-10-7-5-4-6-8-10/h4-9,11-16H,3H2,1-2H3/t9-,11?,12+,13?,14-/m0/s1.
What are the key properties of (3R,4S,6S)-2-ethyl-4-methyl-6-phenylsulfanyloxane-3,5-diol?
(3R,4S,6S)-2-ethyl-4-methyl-6-phenylsulfanyloxane-3,5-diol has a molecular weight of 268.38 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6S)-2-ethyl-4-methyl-6-phenylsulfanyloxane-3,5-diol is sourced from PubChem (CID 58536872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).