2-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C41H42O5S — CID 14680327

IUPAC2-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCc1ccc(SC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1
InChIInChI=1S/C41H42O5S/c1-31-22-24-36(25-23-31)47-41-40(45-29-35-20-12-5-13-21-35)39(44-28-34-18-10-4-11-19-34)38(43-27-33-16-8-3-9-17-33)37(46-41)30-42-26-32-14-6-2-7-15-32/h2-25,37-41H,26-30H2,1H3
InChIKeyDDEYRWOAKGAYDF-UHFFFAOYSA-N
MW646.85 g/mol
LogP8.79
Rot. Bonds15

About 2-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

2-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 14680327) has the molecular formula C41H42O5S and a molecular weight of 646.85 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID14680327
Molecular FormulaC41H42O5S
Molecular Weight646.85 g/mol
Exact Mass646.28
IUPAC Name2-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCc1ccc(SC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1
InChIInChI=1S/C41H42O5S/c1-31-22-24-36(25-23-31)47-41-40(45-29-35-20-12-5-13-21-35)39(44-28-34-18-10-4-11-19-34)38(43-27-33-16-8-3-9-17-33)37(46-41)30-42-26-32-14-6-2-7-15-32/h2-25,37-41H,26-30H2,1H3
InChIKeyDDEYRWOAKGAYDF-UHFFFAOYSA-N
XLogP8.79
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.85
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
(2R,3S,4R,4aS,10bS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran
CID 118715644
(2R,3S,4R,4aS,10bS)-9-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran
CID 118715645
(2R,3S,4R,4aS,10bS)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran
CID 118715648
(2R,3S,4R,4aS,6R,10bS)-9-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide
CID 118715659
Phenyl 2,3,4-Tri-O-benzyl-1-thio-beta-L-fucopyranoside
CID 10875084
(2R,3S,4R,4aS,10bS)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran
CID 118715647
(2R,3S,4R,4aS,6R,10bS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide
CID 118715658
(2S,3R,4R,5S,6R)-3,4,5-Tris(benzyloxy)-2-methyl-6-(methylthio)tetrahydro-2H-pyran
CID 11081093
(2R,3S,4R,4aS,6S,10bS)-9-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide
CID 118715653

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 14680327) is 2-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is Cc1ccc(SC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is DDEYRWOAKGAYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42O5S/c1-31-22-24-36(25-23-31)47-41-40(45-29-35-20-12-5-13-21-35)39(44-28-34-18-10-4-11-19-34)38(43-27-33-16-8-3-9-17-33)37(46-41)30-42-26-32-14-6-2-7-15-32/h2-25,37-41H,26-30H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
2-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 646.85 g/mol, XLogP of 8.79, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 14680327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).