6-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyridine-2-thione

C12H7ClF3NOS — CID 123703827

IUPAC6-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyridine-2-thione
SMILESFC(F)(F)Oc1ccc(Cl)c(-c2cccc(=S)[nH]2)c1
InChIInChI=1S/C12H7ClF3NOS/c13-9-5-4-7(18-12(14,15)16)6-8(9)10-2-1-3-11(19)17-10/h1-6H,(H,17,19)
InChIKeyFBRWUYHKPOIYAP-UHFFFAOYSA-N
MW305.71 g/mol
LogP4.96
Rot. Bonds2

About 6-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyridine-2-thione

6-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyridine-2-thione (PubChem CID 123703827) has the molecular formula C12H7ClF3NOS and a molecular weight of 305.71 g/mol. Its IUPAC name is 6-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyridine-2-thione.

Molecular Properties

Compound Name6-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyridine-2-thione
PubChem CID123703827
Molecular FormulaC12H7ClF3NOS
Molecular Weight305.71 g/mol
Exact Mass304.99
IUPAC Name6-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyridine-2-thione
SMILESFC(F)(F)Oc1ccc(Cl)c(-c2cccc(=S)[nH]2)c1
InChIInChI=1S/C12H7ClF3NOS/c13-9-5-4-7(18-12(14,15)16)6-8(9)10-2-1-3-11(19)17-10/h1-6H,(H,17,19)
InChIKeyFBRWUYHKPOIYAP-UHFFFAOYSA-N
XLogP4.96
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.71
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyridine-2-thione?
The IUPAC name of 6-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyridine-2-thione (CID 123703827) is 6-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyridine-2-thione.
What is the SMILES notation for 6-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyridine-2-thione?
The canonical SMILES for 6-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyridine-2-thione is FC(F)(F)Oc1ccc(Cl)c(-c2cccc(=S)[nH]2)c1.
What is the InChIKey of 6-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyridine-2-thione?
The InChIKey is FBRWUYHKPOIYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3NOS/c13-9-5-4-7(18-12(14,15)16)6-8(9)10-2-1-3-11(19)17-10/h1-6H,(H,17,19).
What are the key properties of 6-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyridine-2-thione?
6-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyridine-2-thione has a molecular weight of 305.71 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyridine-2-thione is sourced from PubChem (CID 123703827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).