(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane

C36H40O4S2 — CID 101437062

IUPAC(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane
SMILESCCS[C@H]1S[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C36H40O4S2/c1-2-41-36-35(40-26-31-21-13-6-14-22-31)34(39-25-30-19-11-5-12-20-30)33(38-24-29-17-9-4-10-18-29)32(42-36)27-37-23-28-15-7-3-8-16-28/h3-22,32-36H,2,23-27H2,1H3/t32-,33-,34+,35-,36+/m1/s1
InChIKeyGPAQEUCNFRAALA-GJXDWMKPSA-N
MW600.85 g/mol
LogP8.15
Rot. Bonds15

About (2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane

(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane (PubChem CID 101437062) has the molecular formula C36H40O4S2 and a molecular weight of 600.85 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane
PubChem CID101437062
Molecular FormulaC36H40O4S2
Molecular Weight600.85 g/mol
Exact Mass600.24
IUPAC Name(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane
SMILESCCS[C@H]1S[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C36H40O4S2/c1-2-41-36-35(40-26-31-21-13-6-14-22-31)34(39-25-30-19-11-5-12-20-30)33(38-24-29-17-9-4-10-18-29)32(42-36)27-37-23-28-15-7-3-8-16-28/h3-22,32-36H,2,23-27H2,1H3/t32-,33-,34+,35-,36+/m1/s1
InChIKeyGPAQEUCNFRAALA-GJXDWMKPSA-N
XLogP8.15
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.85
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane with MolForge

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Related Compounds

(2R,3R,4R,5S)-2-benzylsulfanyl-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-ol
CID 11762180
(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 66736571
(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11050171
(2S,3R,4R,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 67062933
[(3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 11092016
[(3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 11145250
(2S,3S,4R,5R)-2-ethylsulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 11145046
[(3S,4S,5R)-2-benzoyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] benzoate
CID 118336468
(3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane
CID 71010582
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(2R,3R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane
CID 59911483
(3R,4S,6S)-6-ethylsulfanyl-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 146033274

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane?
The IUPAC name of (2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane (CID 101437062) is (2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane is CCS[C@H]1S[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane?
The InChIKey is GPAQEUCNFRAALA-GJXDWMKPSA-N. The full InChI is InChI=1S/C36H40O4S2/c1-2-41-36-35(40-26-31-21-13-6-14-22-31)34(39-25-30-19-11-5-12-20-30)33(38-24-29-17-9-4-10-18-29)32(42-36)27-37-23-28-15-7-3-8-16-28/h3-22,32-36H,2,23-27H2,1H3/t32-,33-,34+,35-,36+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane?
(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane has a molecular weight of 600.85 g/mol, XLogP of 8.15, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane is sourced from PubChem (CID 101437062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).