3-chloro-2-(4-isothiocyanatophenyl)sulfanyl-5-(trifluoromethyl)pyridine

C13H6ClF3N2S2 — CID 4071172

IUPAC3-chloro-2-(4-isothiocyanatophenyl)sulfanyl-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cnc(Sc2ccc(N=C=S)cc2)c(Cl)c1
InChIInChI=1S/C13H6ClF3N2S2/c14-11-5-8(13(15,16)17)6-18-12(11)21-10-3-1-9(2-4-10)19-7-20/h1-6H
InChIKeyHENYHAGYMLEVND-UHFFFAOYSA-N
MW346.79 g/mol
LogP5.64
Rot. Bonds3

About 3-chloro-2-(4-isothiocyanatophenyl)sulfanyl-5-(trifluoromethyl)pyridine

3-chloro-2-(4-isothiocyanatophenyl)sulfanyl-5-(trifluoromethyl)pyridine (PubChem CID 4071172) has the molecular formula C13H6ClF3N2S2 and a molecular weight of 346.79 g/mol. Its IUPAC name is 3-chloro-2-(4-isothiocyanatophenyl)sulfanyl-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-chloro-2-(4-isothiocyanatophenyl)sulfanyl-5-(trifluoromethyl)pyridine
PubChem CID4071172
Molecular FormulaC13H6ClF3N2S2
Molecular Weight346.79 g/mol
Exact Mass345.96
IUPAC Name3-chloro-2-(4-isothiocyanatophenyl)sulfanyl-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cnc(Sc2ccc(N=C=S)cc2)c(Cl)c1
InChIInChI=1S/C13H6ClF3N2S2/c14-11-5-8(13(15,16)17)6-18-12(11)21-10-3-1-9(2-4-10)19-7-20/h1-6H
InChIKeyHENYHAGYMLEVND-UHFFFAOYSA-N
XLogP5.64
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.79
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(4-isothiocyanatophenyl)sulfanyl-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-chloro-2-(4-isothiocyanatophenyl)sulfanyl-5-(trifluoromethyl)pyridine (CID 4071172) is 3-chloro-2-(4-isothiocyanatophenyl)sulfanyl-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-chloro-2-(4-isothiocyanatophenyl)sulfanyl-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-chloro-2-(4-isothiocyanatophenyl)sulfanyl-5-(trifluoromethyl)pyridine is FC(F)(F)c1cnc(Sc2ccc(N=C=S)cc2)c(Cl)c1.
What is the InChIKey of 3-chloro-2-(4-isothiocyanatophenyl)sulfanyl-5-(trifluoromethyl)pyridine?
The InChIKey is HENYHAGYMLEVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF3N2S2/c14-11-5-8(13(15,16)17)6-18-12(11)21-10-3-1-9(2-4-10)19-7-20/h1-6H.
What are the key properties of 3-chloro-2-(4-isothiocyanatophenyl)sulfanyl-5-(trifluoromethyl)pyridine?
3-chloro-2-(4-isothiocyanatophenyl)sulfanyl-5-(trifluoromethyl)pyridine has a molecular weight of 346.79 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(4-isothiocyanatophenyl)sulfanyl-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 4071172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).