6-(7-chloro-1-benzofuran-2-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione

C14H7ClF3NOS — CID 106521939

IUPAC6-(7-chloro-1-benzofuran-2-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione
SMILESFC(F)(F)c1cc(-c2cc3cccc(Cl)c3o2)[nH]c(=S)c1
InChIInChI=1S/C14H7ClF3NOS/c15-9-3-1-2-7-4-11(20-13(7)9)10-5-8(14(16,17)18)6-12(21)19-10/h1-6H,(H,19,21)
InChIKeyUOLFDTQHLYBFAX-UHFFFAOYSA-N
MW329.73 g/mol
LogP5.83
Rot. Bonds1

About 6-(7-chloro-1-benzofuran-2-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione

6-(7-chloro-1-benzofuran-2-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione (PubChem CID 106521939) has the molecular formula C14H7ClF3NOS and a molecular weight of 329.73 g/mol. Its IUPAC name is 6-(7-chloro-1-benzofuran-2-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione.

Molecular Properties

Compound Name6-(7-chloro-1-benzofuran-2-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione
PubChem CID106521939
Molecular FormulaC14H7ClF3NOS
Molecular Weight329.73 g/mol
Exact Mass328.99
IUPAC Name6-(7-chloro-1-benzofuran-2-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione
SMILESFC(F)(F)c1cc(-c2cc3cccc(Cl)c3o2)[nH]c(=S)c1
InChIInChI=1S/C14H7ClF3NOS/c15-9-3-1-2-7-4-11(20-13(7)9)10-5-8(14(16,17)18)6-12(21)19-10/h1-6H,(H,19,21)
InChIKeyUOLFDTQHLYBFAX-UHFFFAOYSA-N
XLogP5.83
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.73
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(7-chloro-1-benzofuran-2-yl)-1H-pyrimidin-2-one
CID 106521970
6-(7-chloro-1-benzofuran-2-yl)-1H-pyrazin-2-one
CID 106521969
6-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione
CID 106523086
6-(2,3-difluorophenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione
CID 106518206
6-quinolin-3-yl-4-(trifluoromethyl)-1H-pyridine-2-thione
CID 106513733
[3-(7-chloro-1-benzofuran-2-yl)-4-fluorophenyl]methanamine
CID 114732565
6-(7-chloro-1-benzofuran-2-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106521975
4-(7-chloro-1-benzofuran-2-yl)-3-fluoroaniline
CID 114732001
4-(trifluoromethyl)-6-(2,4,5-trifluorophenyl)-1H-pyridine-2-thione
CID 106520196
4-(trifluoromethyl)-6-(2,3,4-trifluorophenyl)-1H-pyridine-2-thione
CID 106517660
4-(7-chloro-1-benzofuran-2-yl)-3-fluorobenzoic acid
CID 114731769
3-chloro-4-(7-chloro-1-benzofuran-2-yl)benzoic acid
CID 114731762

Frequently Asked Questions

What is the IUPAC name of 6-(7-chloro-1-benzofuran-2-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
The IUPAC name of 6-(7-chloro-1-benzofuran-2-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione (CID 106521939) is 6-(7-chloro-1-benzofuran-2-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione.
What is the SMILES notation for 6-(7-chloro-1-benzofuran-2-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
The canonical SMILES for 6-(7-chloro-1-benzofuran-2-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione is FC(F)(F)c1cc(-c2cc3cccc(Cl)c3o2)[nH]c(=S)c1.
What is the InChIKey of 6-(7-chloro-1-benzofuran-2-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
The InChIKey is UOLFDTQHLYBFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF3NOS/c15-9-3-1-2-7-4-11(20-13(7)9)10-5-8(14(16,17)18)6-12(21)19-10/h1-6H,(H,19,21).
What are the key properties of 6-(7-chloro-1-benzofuran-2-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
6-(7-chloro-1-benzofuran-2-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione has a molecular weight of 329.73 g/mol, XLogP of 5.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-chloro-1-benzofuran-2-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione is sourced from PubChem (CID 106521939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).