3-benzylsulfanyl-2-(benzylsulfanylmethyl)-6-decoxy-4-phenylmethoxyoxane

C37H50O3S2 — CID 564171

IUPAC3-benzylsulfanyl-2-(benzylsulfanylmethyl)-6-decoxy-4-phenylmethoxyoxane
SMILESCCCCCCCCCCOC1CC(OCc2ccccc2)C(SCc2ccccc2)C(CSCc2ccccc2)O1
InChIInChI=1S/C37H50O3S2/c1-2-3-4-5-6-7-8-18-25-38-36-26-34(39-27-31-19-12-9-13-20-31)37(42-29-33-23-16-11-17-24-33)35(40-36)30-41-28-32-21-14-10-15-22-32/h9-17,19-24,34-37H,2-8,18,25-30H2,1H3
InChIKeyXHJSCWUHXWGEFK-UHFFFAOYSA-N
MW606.94 g/mol
LogP10.08
Rot. Bonds20

About 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-6-decoxy-4-phenylmethoxyoxane

3-benzylsulfanyl-2-(benzylsulfanylmethyl)-6-decoxy-4-phenylmethoxyoxane (PubChem CID 564171) has the molecular formula C37H50O3S2 and a molecular weight of 606.94 g/mol. Its IUPAC name is 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-6-decoxy-4-phenylmethoxyoxane.

Molecular Properties

Compound Name3-benzylsulfanyl-2-(benzylsulfanylmethyl)-6-decoxy-4-phenylmethoxyoxane
PubChem CID564171
Molecular FormulaC37H50O3S2
Molecular Weight606.94 g/mol
Exact Mass606.32
IUPAC Name3-benzylsulfanyl-2-(benzylsulfanylmethyl)-6-decoxy-4-phenylmethoxyoxane
SMILESCCCCCCCCCCOC1CC(OCc2ccccc2)C(SCc2ccccc2)C(CSCc2ccccc2)O1
InChIInChI=1S/C37H50O3S2/c1-2-3-4-5-6-7-8-18-25-38-36-26-34(39-27-31-19-12-9-13-20-31)37(42-29-33-23-16-11-17-24-33)35(40-36)30-41-28-32-21-14-10-15-22-32/h9-17,19-24,34-37H,2-8,18,25-30H2,1H3
InChIKeyXHJSCWUHXWGEFK-UHFFFAOYSA-N
XLogP10.08
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.94
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R,4aS,6S,8aR)-4-[bis(ethylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 44588352
Ethyl 2,3,4-tri-O-benzyl-b-L-thiofucopyranoside
CID 10896107
(3R,4S,5R,6R)-2-but-2-ynoxy-6-(but-2-ynoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 156017808
(3R,4S,5R,6R)-2-but-2-ynoxy-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 156021820
(2S,3R,4S,5R,6R)-2-methoxy-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 68654071
7,8-Bis-benzyloxy-6-benzyloxymethyl-3-methyl-6,7,8,8a-tetrahydro-4aH-4,5-dioxa-1-thia-naphthalene-2-carboxylic acid ethyl ester
CID 44312761
(2R,3R,4S,5R)-2-(but-2-ynoxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 156013518
[3,4-Diacetoxy-6-benzyloxy-5-[3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]sulfanyl-tetrahydropyran-2-yl]methyl acetate
CID 455954
2-Dodecoxy-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 135061122
2-Ethylsulfanyl-6-(fluoromethoxy)-3,4,5-tris(phenylmethoxy)oxane
CID 164680044
4-[Bis(propylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 434968
Ethyl 2,3,4,6-tetra-O-benzyl-beta-D-thiogalactopyranoside
CID 563132

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-6-decoxy-4-phenylmethoxyoxane?
The IUPAC name of 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-6-decoxy-4-phenylmethoxyoxane (CID 564171) is 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-6-decoxy-4-phenylmethoxyoxane.
What is the SMILES notation for 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-6-decoxy-4-phenylmethoxyoxane?
The canonical SMILES for 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-6-decoxy-4-phenylmethoxyoxane is CCCCCCCCCCOC1CC(OCc2ccccc2)C(SCc2ccccc2)C(CSCc2ccccc2)O1.
What is the InChIKey of 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-6-decoxy-4-phenylmethoxyoxane?
The InChIKey is XHJSCWUHXWGEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50O3S2/c1-2-3-4-5-6-7-8-18-25-38-36-26-34(39-27-31-19-12-9-13-20-31)37(42-29-33-23-16-11-17-24-33)35(40-36)30-41-28-32-21-14-10-15-22-32/h9-17,19-24,34-37H,2-8,18,25-30H2,1H3.
What are the key properties of 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-6-decoxy-4-phenylmethoxyoxane?
3-benzylsulfanyl-2-(benzylsulfanylmethyl)-6-decoxy-4-phenylmethoxyoxane has a molecular weight of 606.94 g/mol, XLogP of 10.08, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-6-decoxy-4-phenylmethoxyoxane is sourced from PubChem (CID 564171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).