1-(4-phenylphenyl)-3-[3-(4-phenylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione

C30H26S3 — CID 88682976

IUPAC1-(4-phenylphenyl)-3-[3-(4-phenylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione
SMILESS=C(CCSCCC(=S)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H26S3/c31-29(27-15-11-25(12-16-27)23-7-3-1-4-8-23)19-21-33-22-20-30(32)28-17-13-26(14-18-28)24-9-5-2-6-10-24/h1-18H,19-22H2
InChIKeyWGDDEOQRJFQWCG-UHFFFAOYSA-N
MW482.74 g/mol
LogP8.67
Rot. Bonds10

About 1-(4-phenylphenyl)-3-[3-(4-phenylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione

1-(4-phenylphenyl)-3-[3-(4-phenylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione (PubChem CID 88682976) has the molecular formula C30H26S3 and a molecular weight of 482.74 g/mol. Its IUPAC name is 1-(4-phenylphenyl)-3-[3-(4-phenylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione.

Molecular Properties

Compound Name1-(4-phenylphenyl)-3-[3-(4-phenylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione
PubChem CID88682976
Molecular FormulaC30H26S3
Molecular Weight482.74 g/mol
Exact Mass482.12
IUPAC Name1-(4-phenylphenyl)-3-[3-(4-phenylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione
SMILESS=C(CCSCCC(=S)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H26S3/c31-29(27-15-11-25(12-16-27)23-7-3-1-4-8-23)19-21-33-22-20-30(32)28-17-13-26(14-18-28)24-9-5-2-6-10-24/h1-18H,19-22H2
InChIKeyWGDDEOQRJFQWCG-UHFFFAOYSA-N
XLogP8.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.74
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylphenyl)-3-[3-(4-phenylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione?
The IUPAC name of 1-(4-phenylphenyl)-3-[3-(4-phenylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione (CID 88682976) is 1-(4-phenylphenyl)-3-[3-(4-phenylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione.
What is the SMILES notation for 1-(4-phenylphenyl)-3-[3-(4-phenylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione?
The canonical SMILES for 1-(4-phenylphenyl)-3-[3-(4-phenylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione is S=C(CCSCCC(=S)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-(4-phenylphenyl)-3-[3-(4-phenylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione?
The InChIKey is WGDDEOQRJFQWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26S3/c31-29(27-15-11-25(12-16-27)23-7-3-1-4-8-23)19-21-33-22-20-30(32)28-17-13-26(14-18-28)24-9-5-2-6-10-24/h1-18H,19-22H2.
What are the key properties of 1-(4-phenylphenyl)-3-[3-(4-phenylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione?
1-(4-phenylphenyl)-3-[3-(4-phenylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione has a molecular weight of 482.74 g/mol, XLogP of 8.67, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylphenyl)-3-[3-(4-phenylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione is sourced from PubChem (CID 88682976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).