O-ethyl [(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylmethanethioate

C37H40O6S2 — CID 10963304

IUPACO-ethyl [(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)S[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C37H40O6S2/c1-2-39-37(44)45-36-35(42-26-31-21-13-6-14-22-31)34(41-25-30-19-11-5-12-20-30)33(40-24-29-17-9-4-10-18-29)32(43-36)27-38-23-28-15-7-3-8-16-28/h3-22,32-36H,2,23-27H2,1H3/t32-,33-,34+,35-,36+/m1/s1
InChIKeyGCTIZRZKVVWEMO-GJXDWMKPSA-N
MW644.86 g/mol
LogP7.74
Rot. Bonds15

About O-ethyl [(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylmethanethioate

O-ethyl [(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylmethanethioate (PubChem CID 10963304) has the molecular formula C37H40O6S2 and a molecular weight of 644.86 g/mol. Its IUPAC name is O-ethyl [(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylmethanethioate
PubChem CID10963304
Molecular FormulaC37H40O6S2
Molecular Weight644.86 g/mol
Exact Mass644.23
IUPAC NameO-ethyl [(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)S[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C37H40O6S2/c1-2-39-37(44)45-36-35(42-26-31-21-13-6-14-22-31)34(41-25-30-19-11-5-12-20-30)33(40-24-29-17-9-4-10-18-29)32(43-36)27-38-23-28-15-7-3-8-16-28/h3-22,32-36H,2,23-27H2,1H3/t32-,33-,34+,35-,36+/m1/s1
InChIKeyGCTIZRZKVVWEMO-GJXDWMKPSA-N
XLogP7.74
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.86
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

beta-D-Glucopyranoside, phenyl 2,3,4,6-tetrakis-O-(phenylmethyl)-1-thio-
CID 11104158
(2S,3R,4R,5S,6R)-3,4,5-tris(benzyloxy)-2-methyl-6-(p-tolylthio)tetrahydro-2H-pyran
CID 11071610
Ethyl 2,3,4-tri-O-benzyl-b-L-thiofucopyranoside
CID 10896107
Methyl 2,3,4,6-tetrakis-O-(phenylmethyl)-alpha-D-glucopyranoside
CID 10840491
(2R,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
CID 11092955
(2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11135847
[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl acetate
CID 44414287
Phenyl 2,3,4-Tri-O-benzyl-1-thio-beta-L-fucopyranoside
CID 10875084
2,3,4,6-Tetra-O-benzyl-beta-D-glucopyranosyl Fluoride
CID 10886059
2,3,4,6-Tetra-O-benzyl-D-glucopyranosyl Fluoride
CID 10951670
2,3,4,6-Tetra-O-benzyl-alpha-D-glucopyranosyl Fluoride
CID 11092783
Methyl 2,3,4,6-tetra-o-benzyl-D-glucopyranoside
CID 11203703

Frequently Asked Questions

What is the IUPAC name of O-ethyl [(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylmethanethioate (CID 10963304) is O-ethyl [(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylmethanethioate is CCOC(=S)S[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of O-ethyl [(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylmethanethioate?
The InChIKey is GCTIZRZKVVWEMO-GJXDWMKPSA-N. The full InChI is InChI=1S/C37H40O6S2/c1-2-39-37(44)45-36-35(42-26-31-21-13-6-14-22-31)34(41-25-30-19-11-5-12-20-30)33(40-24-29-17-9-4-10-18-29)32(43-36)27-38-23-28-15-7-3-8-16-28/h3-22,32-36H,2,23-27H2,1H3/t32-,33-,34+,35-,36+/m1/s1.
What are the key properties of O-ethyl [(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylmethanethioate?
O-ethyl [(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylmethanethioate has a molecular weight of 644.86 g/mol, XLogP of 7.74, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylmethanethioate is sourced from PubChem (CID 10963304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).