3-phenylsulfanylbuta-1,3-dien-2-ylsulfanylbenzene

C16H14S2 — CID 14069176

IUPAC3-phenylsulfanylbuta-1,3-dien-2-ylsulfanylbenzene
SMILESC=C(Sc1ccccc1)C(=C)Sc1ccccc1
InChIInChI=1S/C16H14S2/c1-13(17-15-9-5-3-6-10-15)14(2)18-16-11-7-4-8-12-16/h3-12H,1-2H2
InChIKeyPQZKGLSKLMZGSV-UHFFFAOYSA-N
MW270.42 g/mol
LogP5.60
Rot. Bonds5

About 3-phenylsulfanylbuta-1,3-dien-2-ylsulfanylbenzene

3-phenylsulfanylbuta-1,3-dien-2-ylsulfanylbenzene (PubChem CID 14069176) has the molecular formula C16H14S2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 3-phenylsulfanylbuta-1,3-dien-2-ylsulfanylbenzene.

Molecular Properties

Compound Name3-phenylsulfanylbuta-1,3-dien-2-ylsulfanylbenzene
PubChem CID14069176
Molecular FormulaC16H14S2
Molecular Weight270.42 g/mol
Exact Mass270.05
IUPAC Name3-phenylsulfanylbuta-1,3-dien-2-ylsulfanylbenzene
SMILESC=C(Sc1ccccc1)C(=C)Sc1ccccc1
InChIInChI=1S/C16H14S2/c1-13(17-15-9-5-3-6-10-15)14(2)18-16-11-7-4-8-12-16/h3-12H,1-2H2
InChIKeyPQZKGLSKLMZGSV-UHFFFAOYSA-N
XLogP5.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.42
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-phenylsulfanylbuta-1,3-dien-2-ylsulfanylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanylbuta-1,3-dien-2-ylsulfanylbenzene?
The IUPAC name of 3-phenylsulfanylbuta-1,3-dien-2-ylsulfanylbenzene (CID 14069176) is 3-phenylsulfanylbuta-1,3-dien-2-ylsulfanylbenzene.
What is the SMILES notation for 3-phenylsulfanylbuta-1,3-dien-2-ylsulfanylbenzene?
The canonical SMILES for 3-phenylsulfanylbuta-1,3-dien-2-ylsulfanylbenzene is C=C(Sc1ccccc1)C(=C)Sc1ccccc1.
What is the InChIKey of 3-phenylsulfanylbuta-1,3-dien-2-ylsulfanylbenzene?
The InChIKey is PQZKGLSKLMZGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14S2/c1-13(17-15-9-5-3-6-10-15)14(2)18-16-11-7-4-8-12-16/h3-12H,1-2H2.
What are the key properties of 3-phenylsulfanylbuta-1,3-dien-2-ylsulfanylbenzene?
3-phenylsulfanylbuta-1,3-dien-2-ylsulfanylbenzene has a molecular weight of 270.42 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanylbuta-1,3-dien-2-ylsulfanylbenzene is sourced from PubChem (CID 14069176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).