1-[3-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-2-prop-2-enoxypropyl]sulfanyl-4-[4-(3-phenylsulfanyl-2-prop-2-enoxypropyl)sulfanylphenyl]sulfanylbenzene

C36H40O2S5 — CID 164540473

IUPAC1-[3-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-2-prop-2-enoxypropyl]sulfanyl-4-[4-(3-phenylsulfanyl-2-prop-2-enoxypropyl)sulfanylphenyl]sulfanylbenzene
SMILESC=C/C=C(\C=C)SCC(CSc1ccc(Sc2ccc(SCC(CSc3ccccc3)OCC=C)cc2)cc1)OCC=C
InChIInChI=1S/C36H40O2S5/c1-5-12-31(8-4)39-25-29(37-23-6-2)27-41-33-15-19-35(20-16-33)43-36-21-17-34(18-22-36)42-28-30(38-24-7-3)26-40-32-13-10-9-11-14-32/h5-22,29-30H,1-4,23-28H2/b31-12+
InChIKeyDCCMZJUWRYDWHP-KLPHOBTLSA-N
MW665.05 g/mol
LogP10.95
Rot. Bonds22

About 1-[3-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-2-prop-2-enoxypropyl]sulfanyl-4-[4-(3-phenylsulfanyl-2-prop-2-enoxypropyl)sulfanylphenyl]sulfanylbenzene

1-[3-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-2-prop-2-enoxypropyl]sulfanyl-4-[4-(3-phenylsulfanyl-2-prop-2-enoxypropyl)sulfanylphenyl]sulfanylbenzene (PubChem CID 164540473) has the molecular formula C36H40O2S5 and a molecular weight of 665.05 g/mol. Its IUPAC name is 1-[3-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-2-prop-2-enoxypropyl]sulfanyl-4-[4-(3-phenylsulfanyl-2-prop-2-enoxypropyl)sulfanylphenyl]sulfanylbenzene.

Molecular Properties

Compound Name1-[3-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-2-prop-2-enoxypropyl]sulfanyl-4-[4-(3-phenylsulfanyl-2-prop-2-enoxypropyl)sulfanylphenyl]sulfanylbenzene
PubChem CID164540473
Molecular FormulaC36H40O2S5
Molecular Weight665.05 g/mol
Exact Mass664.16
IUPAC Name1-[3-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-2-prop-2-enoxypropyl]sulfanyl-4-[4-(3-phenylsulfanyl-2-prop-2-enoxypropyl)sulfanylphenyl]sulfanylbenzene
SMILESC=C/C=C(\C=C)SCC(CSc1ccc(Sc2ccc(SCC(CSc3ccccc3)OCC=C)cc2)cc1)OCC=C
InChIInChI=1S/C36H40O2S5/c1-5-12-31(8-4)39-25-29(37-23-6-2)27-41-33-15-19-35(20-16-33)43-36-21-17-34(18-22-36)42-28-30(38-24-7-3)26-40-32-13-10-9-11-14-32/h5-22,29-30H,1-4,23-28H2/b31-12+
InChIKeyDCCMZJUWRYDWHP-KLPHOBTLSA-N
XLogP10.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.05
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-2-prop-2-enoxypropyl]sulfanyl-4-[4-(3-phenylsulfanyl-2-prop-2-enoxypropyl)sulfanylphenyl]sulfanylbenzene with MolForge

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Related Compounds

[1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate
CID 23111056
benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene
CID 144677177
benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanol
CID 145144491
[2-(methoxymethoxy)-3-phenylsulfanylpropyl]sulfanylbenzene
CID 22910217
ethane;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanamine
CID 142464994
prop-2-enyl 2-phenylsulfanylacetate
CID 12778583
(E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]sulfanylphenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid
CID 23389959
(Z)-4-[1-[4-[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]sulfanylphenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid
CID 59914348
(R)-phenyl(prop-2-enoxy)methanol
CID 97012117
(2R)-1-phenylsulfanylbut-3-en-2-amine
CID 58800081
[1-(4-chlorophenoxy)-3-phenylsulfanylpropan-2-yl] prop-2-enoate
CID 58961721
(2-methyl-1-prop-2-enoxyprop-2-enyl)benzene
CID 15361416

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-2-prop-2-enoxypropyl]sulfanyl-4-[4-(3-phenylsulfanyl-2-prop-2-enoxypropyl)sulfanylphenyl]sulfanylbenzene?
The IUPAC name of 1-[3-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-2-prop-2-enoxypropyl]sulfanyl-4-[4-(3-phenylsulfanyl-2-prop-2-enoxypropyl)sulfanylphenyl]sulfanylbenzene (CID 164540473) is 1-[3-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-2-prop-2-enoxypropyl]sulfanyl-4-[4-(3-phenylsulfanyl-2-prop-2-enoxypropyl)sulfanylphenyl]sulfanylbenzene.
What is the SMILES notation for 1-[3-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-2-prop-2-enoxypropyl]sulfanyl-4-[4-(3-phenylsulfanyl-2-prop-2-enoxypropyl)sulfanylphenyl]sulfanylbenzene?
The canonical SMILES for 1-[3-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-2-prop-2-enoxypropyl]sulfanyl-4-[4-(3-phenylsulfanyl-2-prop-2-enoxypropyl)sulfanylphenyl]sulfanylbenzene is C=C/C=C(\C=C)SCC(CSc1ccc(Sc2ccc(SCC(CSc3ccccc3)OCC=C)cc2)cc1)OCC=C.
What is the InChIKey of 1-[3-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-2-prop-2-enoxypropyl]sulfanyl-4-[4-(3-phenylsulfanyl-2-prop-2-enoxypropyl)sulfanylphenyl]sulfanylbenzene?
The InChIKey is DCCMZJUWRYDWHP-KLPHOBTLSA-N. The full InChI is InChI=1S/C36H40O2S5/c1-5-12-31(8-4)39-25-29(37-23-6-2)27-41-33-15-19-35(20-16-33)43-36-21-17-34(18-22-36)42-28-30(38-24-7-3)26-40-32-13-10-9-11-14-32/h5-22,29-30H,1-4,23-28H2/b31-12+.
What are the key properties of 1-[3-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-2-prop-2-enoxypropyl]sulfanyl-4-[4-(3-phenylsulfanyl-2-prop-2-enoxypropyl)sulfanylphenyl]sulfanylbenzene?
1-[3-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-2-prop-2-enoxypropyl]sulfanyl-4-[4-(3-phenylsulfanyl-2-prop-2-enoxypropyl)sulfanylphenyl]sulfanylbenzene has a molecular weight of 665.05 g/mol, XLogP of 10.95, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-2-prop-2-enoxypropyl]sulfanyl-4-[4-(3-phenylsulfanyl-2-prop-2-enoxypropyl)sulfanylphenyl]sulfanylbenzene is sourced from PubChem (CID 164540473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).