1-[(1Z,3Z)-1,4-bis(benzylsulfanyl)-4-(4-methoxyphenyl)buta-1,3-dienyl]-4-methoxybenzene

C32H30O2S2 — CID 134869000

IUPAC1-[(1Z,3Z)-1,4-bis(benzylsulfanyl)-4-(4-methoxyphenyl)buta-1,3-dienyl]-4-methoxybenzene
SMILESCOc1ccc(/C(=C/C=C(\SCc2ccccc2)c2ccc(OC)cc2)SCc2ccccc2)cc1
InChIInChI=1S/C32H30O2S2/c1-33-29-17-13-27(14-18-29)31(35-23-25-9-5-3-6-10-25)21-22-32(28-15-19-30(34-2)20-16-28)36-24-26-11-7-4-8-12-26/h3-22H,23-24H2,1-2H3/b31-21-,32-22-
InChIKeyIKQNOKNLRSWOKY-RYJWMXFHSA-N
MW510.72 g/mol
LogP8.95
Rot. Bonds11

About 1-[(1Z,3Z)-1,4-bis(benzylsulfanyl)-4-(4-methoxyphenyl)buta-1,3-dienyl]-4-methoxybenzene

1-[(1Z,3Z)-1,4-bis(benzylsulfanyl)-4-(4-methoxyphenyl)buta-1,3-dienyl]-4-methoxybenzene (PubChem CID 134869000) has the molecular formula C32H30O2S2 and a molecular weight of 510.72 g/mol. Its IUPAC name is 1-[(1Z,3Z)-1,4-bis(benzylsulfanyl)-4-(4-methoxyphenyl)buta-1,3-dienyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[(1Z,3Z)-1,4-bis(benzylsulfanyl)-4-(4-methoxyphenyl)buta-1,3-dienyl]-4-methoxybenzene
PubChem CID134869000
Molecular FormulaC32H30O2S2
Molecular Weight510.72 g/mol
Exact Mass510.17
IUPAC Name1-[(1Z,3Z)-1,4-bis(benzylsulfanyl)-4-(4-methoxyphenyl)buta-1,3-dienyl]-4-methoxybenzene
SMILESCOc1ccc(/C(=C/C=C(\SCc2ccccc2)c2ccc(OC)cc2)SCc2ccccc2)cc1
InChIInChI=1S/C32H30O2S2/c1-33-29-17-13-27(14-18-29)31(35-23-25-9-5-3-6-10-25)21-22-32(28-15-19-30(34-2)20-16-28)36-24-26-11-7-4-8-12-26/h3-22H,23-24H2,1-2H3/b31-21-,32-22-
InChIKeyIKQNOKNLRSWOKY-RYJWMXFHSA-N
XLogP8.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1Z,3Z)-1,4-bis(benzylsulfanyl)-4-(4-methoxyphenyl)buta-1,3-dienyl]-4-methoxybenzene?
The IUPAC name of 1-[(1Z,3Z)-1,4-bis(benzylsulfanyl)-4-(4-methoxyphenyl)buta-1,3-dienyl]-4-methoxybenzene (CID 134869000) is 1-[(1Z,3Z)-1,4-bis(benzylsulfanyl)-4-(4-methoxyphenyl)buta-1,3-dienyl]-4-methoxybenzene.
What is the SMILES notation for 1-[(1Z,3Z)-1,4-bis(benzylsulfanyl)-4-(4-methoxyphenyl)buta-1,3-dienyl]-4-methoxybenzene?
The canonical SMILES for 1-[(1Z,3Z)-1,4-bis(benzylsulfanyl)-4-(4-methoxyphenyl)buta-1,3-dienyl]-4-methoxybenzene is COc1ccc(/C(=C/C=C(\SCc2ccccc2)c2ccc(OC)cc2)SCc2ccccc2)cc1.
What is the InChIKey of 1-[(1Z,3Z)-1,4-bis(benzylsulfanyl)-4-(4-methoxyphenyl)buta-1,3-dienyl]-4-methoxybenzene?
The InChIKey is IKQNOKNLRSWOKY-RYJWMXFHSA-N. The full InChI is InChI=1S/C32H30O2S2/c1-33-29-17-13-27(14-18-29)31(35-23-25-9-5-3-6-10-25)21-22-32(28-15-19-30(34-2)20-16-28)36-24-26-11-7-4-8-12-26/h3-22H,23-24H2,1-2H3/b31-21-,32-22-.
What are the key properties of 1-[(1Z,3Z)-1,4-bis(benzylsulfanyl)-4-(4-methoxyphenyl)buta-1,3-dienyl]-4-methoxybenzene?
1-[(1Z,3Z)-1,4-bis(benzylsulfanyl)-4-(4-methoxyphenyl)buta-1,3-dienyl]-4-methoxybenzene has a molecular weight of 510.72 g/mol, XLogP of 8.95, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z,3Z)-1,4-bis(benzylsulfanyl)-4-(4-methoxyphenyl)buta-1,3-dienyl]-4-methoxybenzene is sourced from PubChem (CID 134869000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).