1-nitro-4-[(1E)-1-phenyl-3-(trifluoromethyl)buta-1,3-dien-2-yl]sulfanylbenzene

C17H12F3NO2S — CID 139205096

IUPAC1-nitro-4-[(1E)-1-phenyl-3-(trifluoromethyl)buta-1,3-dien-2-yl]sulfanylbenzene
SMILESC=C(/C(=C\c1ccccc1)Sc1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C17H12F3NO2S/c1-12(17(18,19)20)16(11-13-5-3-2-4-6-13)24-15-9-7-14(8-10-15)21(22)23/h2-11H,1H2/b16-11+
InChIKeyWDHJECLCFRDQSX-LFIBNONCSA-N
MW351.35 g/mol
LogP5.85
Rot. Bonds5

About 1-nitro-4-[(1E)-1-phenyl-3-(trifluoromethyl)buta-1,3-dien-2-yl]sulfanylbenzene

1-nitro-4-[(1E)-1-phenyl-3-(trifluoromethyl)buta-1,3-dien-2-yl]sulfanylbenzene (PubChem CID 139205096) has the molecular formula C17H12F3NO2S and a molecular weight of 351.35 g/mol. Its IUPAC name is 1-nitro-4-[(1E)-1-phenyl-3-(trifluoromethyl)buta-1,3-dien-2-yl]sulfanylbenzene.

Molecular Properties

Compound Name1-nitro-4-[(1E)-1-phenyl-3-(trifluoromethyl)buta-1,3-dien-2-yl]sulfanylbenzene
PubChem CID139205096
Molecular FormulaC17H12F3NO2S
Molecular Weight351.35 g/mol
Exact Mass351.05
IUPAC Name1-nitro-4-[(1E)-1-phenyl-3-(trifluoromethyl)buta-1,3-dien-2-yl]sulfanylbenzene
SMILESC=C(/C(=C\c1ccccc1)Sc1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C17H12F3NO2S/c1-12(17(18,19)20)16(11-13-5-3-2-4-6-13)24-15-9-7-14(8-10-15)21(22)23/h2-11H,1H2/b16-11+
InChIKeyWDHJECLCFRDQSX-LFIBNONCSA-N
XLogP5.85
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.35
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-nitro-4-[(1E)-1-phenyl-3-(trifluoromethyl)buta-1,3-dien-2-yl]sulfanylbenzene 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 1-nitro-4-[(1E)-1-phenyl-3-(trifluoromethyl)buta-1,3-dien-2-yl]sulfanylbenzene?
The IUPAC name of 1-nitro-4-[(1E)-1-phenyl-3-(trifluoromethyl)buta-1,3-dien-2-yl]sulfanylbenzene (CID 139205096) is 1-nitro-4-[(1E)-1-phenyl-3-(trifluoromethyl)buta-1,3-dien-2-yl]sulfanylbenzene.
What is the SMILES notation for 1-nitro-4-[(1E)-1-phenyl-3-(trifluoromethyl)buta-1,3-dien-2-yl]sulfanylbenzene?
The canonical SMILES for 1-nitro-4-[(1E)-1-phenyl-3-(trifluoromethyl)buta-1,3-dien-2-yl]sulfanylbenzene is C=C(/C(=C\c1ccccc1)Sc1ccc([N+](=O)[O-])cc1)C(F)(F)F.
What is the InChIKey of 1-nitro-4-[(1E)-1-phenyl-3-(trifluoromethyl)buta-1,3-dien-2-yl]sulfanylbenzene?
The InChIKey is WDHJECLCFRDQSX-LFIBNONCSA-N. The full InChI is InChI=1S/C17H12F3NO2S/c1-12(17(18,19)20)16(11-13-5-3-2-4-6-13)24-15-9-7-14(8-10-15)21(22)23/h2-11H,1H2/b16-11+.
What are the key properties of 1-nitro-4-[(1E)-1-phenyl-3-(trifluoromethyl)buta-1,3-dien-2-yl]sulfanylbenzene?
1-nitro-4-[(1E)-1-phenyl-3-(trifluoromethyl)buta-1,3-dien-2-yl]sulfanylbenzene has a molecular weight of 351.35 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[(1E)-1-phenyl-3-(trifluoromethyl)buta-1,3-dien-2-yl]sulfanylbenzene is sourced from PubChem (CID 139205096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).