1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one

C16H13F2NO2S — CID 76878172

IUPAC1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one
SMILESCOc1cc(C(=O)C=Cc2cccnc2)ccc1SC(F)F
InChIInChI=1S/C16H13F2NO2S/c1-21-14-9-12(5-7-15(14)22-16(17)18)13(20)6-4-11-3-2-8-19-10-11/h2-10,16H,1H3
InChIKeyLZQFEOFIBBLFEV-UHFFFAOYSA-N
MW321.35 g/mol
LogP4.30
Rot. Bonds6

About 1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one

1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 76878172) has the molecular formula C16H13F2NO2S and a molecular weight of 321.35 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one
PubChem CID76878172
Molecular FormulaC16H13F2NO2S
Molecular Weight321.35 g/mol
Exact Mass321.06
IUPAC Name1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one
SMILESCOc1cc(C(=O)C=Cc2cccnc2)ccc1SC(F)F
InChIInChI=1S/C16H13F2NO2S/c1-21-14-9-12(5-7-15(14)22-16(17)18)13(20)6-4-11-3-2-8-19-10-11/h2-10,16H,1H3
InChIKeyLZQFEOFIBBLFEV-UHFFFAOYSA-N
XLogP4.30
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one 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-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one (CID 76878172) is 1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one is COc1cc(C(=O)C=Cc2cccnc2)ccc1SC(F)F.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is LZQFEOFIBBLFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO2S/c1-21-14-9-12(5-7-15(14)22-16(17)18)13(20)6-4-11-3-2-8-19-10-11/h2-10,16H,1H3.
What are the key properties of 1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one?
1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 321.35 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 76878172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).