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

C12H7ClF3NO2S2 — CID 123315209

IUPAC6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-1H-pyridine-2-thione
SMILESO=S(=O)(c1ccc(Cl)c(-c2cccc(=S)[nH]2)c1)C(F)(F)F
InChIInChI=1S/C12H7ClF3NO2S2/c13-9-5-4-7(21(18,19)12(14,15)16)6-8(9)10-2-1-3-11(20)17-10/h1-6H,(H,17,20)
InChIKeyZEDCOKLVJWIAHI-UHFFFAOYSA-N
MW353.77 g/mol
LogP4.36
Rot. Bonds2

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

6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-1H-pyridine-2-thione (PubChem CID 123315209) has the molecular formula C12H7ClF3NO2S2 and a molecular weight of 353.77 g/mol. Its IUPAC name is 6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-1H-pyridine-2-thione.

Molecular Properties

Compound Name6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-1H-pyridine-2-thione
PubChem CID123315209
Molecular FormulaC12H7ClF3NO2S2
Molecular Weight353.77 g/mol
Exact Mass352.96
IUPAC Name6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-1H-pyridine-2-thione
SMILESO=S(=O)(c1ccc(Cl)c(-c2cccc(=S)[nH]2)c1)C(F)(F)F
InChIInChI=1S/C12H7ClF3NO2S2/c13-9-5-4-7(21(18,19)12(14,15)16)6-8(9)10-2-1-3-11(20)17-10/h1-6H,(H,17,20)
InChIKeyZEDCOKLVJWIAHI-UHFFFAOYSA-N
XLogP4.36
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.77
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(trifluoromethylsulfonyl)phenyl]-1H-pyridine-2-thione?
The IUPAC name of 6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-1H-pyridine-2-thione (CID 123315209) is 6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-1H-pyridine-2-thione.
What is the SMILES notation for 6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-1H-pyridine-2-thione?
The canonical SMILES for 6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-1H-pyridine-2-thione is O=S(=O)(c1ccc(Cl)c(-c2cccc(=S)[nH]2)c1)C(F)(F)F.
What is the InChIKey of 6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-1H-pyridine-2-thione?
The InChIKey is ZEDCOKLVJWIAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3NO2S2/c13-9-5-4-7(21(18,19)12(14,15)16)6-8(9)10-2-1-3-11(20)17-10/h1-6H,(H,17,20).
What are the key properties of 6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-1H-pyridine-2-thione?
6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-1H-pyridine-2-thione has a molecular weight of 353.77 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-1H-pyridine-2-thione is sourced from PubChem (CID 123315209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).