[3-(3,3-diphenylpropylsulfanyl)-1-phenylpropyl]benzene

C30H30S — CID 57070199

IUPAC[3-(3,3-diphenylpropylsulfanyl)-1-phenylpropyl]benzene
SMILESc1ccc(C(CCSCCC(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H30S/c1-5-13-25(14-6-1)29(26-15-7-2-8-16-26)21-23-31-24-22-30(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,29-30H,21-24H2
InChIKeyCPMDSCRBUSCGAQ-UHFFFAOYSA-N
MW422.64 g/mol
LogP8.16
Rot. Bonds10

About [3-(3,3-diphenylpropylsulfanyl)-1-phenylpropyl]benzene

[3-(3,3-diphenylpropylsulfanyl)-1-phenylpropyl]benzene (PubChem CID 57070199) has the molecular formula C30H30S and a molecular weight of 422.64 g/mol. Its IUPAC name is [3-(3,3-diphenylpropylsulfanyl)-1-phenylpropyl]benzene.

Molecular Properties

Compound Name[3-(3,3-diphenylpropylsulfanyl)-1-phenylpropyl]benzene
PubChem CID57070199
Molecular FormulaC30H30S
Molecular Weight422.64 g/mol
Exact Mass422.21
IUPAC Name[3-(3,3-diphenylpropylsulfanyl)-1-phenylpropyl]benzene
SMILESc1ccc(C(CCSCCC(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H30S/c1-5-13-25(14-6-1)29(26-15-7-2-8-16-26)21-23-31-24-22-30(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,29-30H,21-24H2
InChIKeyCPMDSCRBUSCGAQ-UHFFFAOYSA-N
XLogP8.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.64
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3,3-diphenylpropylsulfanyl)-1-phenylpropyl]benzene?
The IUPAC name of [3-(3,3-diphenylpropylsulfanyl)-1-phenylpropyl]benzene (CID 57070199) is [3-(3,3-diphenylpropylsulfanyl)-1-phenylpropyl]benzene.
What is the SMILES notation for [3-(3,3-diphenylpropylsulfanyl)-1-phenylpropyl]benzene?
The canonical SMILES for [3-(3,3-diphenylpropylsulfanyl)-1-phenylpropyl]benzene is c1ccc(C(CCSCCC(c2ccccc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [3-(3,3-diphenylpropylsulfanyl)-1-phenylpropyl]benzene?
The InChIKey is CPMDSCRBUSCGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30S/c1-5-13-25(14-6-1)29(26-15-7-2-8-16-26)21-23-31-24-22-30(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,29-30H,21-24H2.
What are the key properties of [3-(3,3-diphenylpropylsulfanyl)-1-phenylpropyl]benzene?
[3-(3,3-diphenylpropylsulfanyl)-1-phenylpropyl]benzene has a molecular weight of 422.64 g/mol, XLogP of 8.16, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,3-diphenylpropylsulfanyl)-1-phenylpropyl]benzene is sourced from PubChem (CID 57070199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).