3,4,5-trichloro-1H-pyridine-2-thione

C5H2Cl3NS — CID 19594594

IUPAC3,4,5-trichloro-1H-pyridine-2-thione
SMILESS=c1[nH]cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C5H2Cl3NS/c6-2-1-9-5(10)4(8)3(2)7/h1H,(H,9,10)
InChIKeyGGVRVDCIXSYYAK-UHFFFAOYSA-N
MW214.50 g/mol
LogP3.70
Rot. Bonds

About 3,4,5-trichloro-1H-pyridine-2-thione

3,4,5-trichloro-1H-pyridine-2-thione (PubChem CID 19594594) has the molecular formula C5H2Cl3NS and a molecular weight of 214.50 g/mol. Its IUPAC name is 3,4,5-trichloro-1H-pyridine-2-thione.

Molecular Properties

Compound Name3,4,5-trichloro-1H-pyridine-2-thione
PubChem CID19594594
Molecular FormulaC5H2Cl3NS
Molecular Weight214.50 g/mol
Exact Mass212.90
IUPAC Name3,4,5-trichloro-1H-pyridine-2-thione
SMILESS=c1[nH]cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C5H2Cl3NS/c6-2-1-9-5(10)4(8)3(2)7/h1H,(H,9,10)
InChIKeyGGVRVDCIXSYYAK-UHFFFAOYSA-N
XLogP3.70
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3,4,5-trichloro-1H-pyridine-2-thione?
The IUPAC name of 3,4,5-trichloro-1H-pyridine-2-thione (CID 19594594) is 3,4,5-trichloro-1H-pyridine-2-thione.
What is the SMILES notation for 3,4,5-trichloro-1H-pyridine-2-thione?
The canonical SMILES for 3,4,5-trichloro-1H-pyridine-2-thione is S=c1[nH]cc(Cl)c(Cl)c1Cl.
What is the InChIKey of 3,4,5-trichloro-1H-pyridine-2-thione?
The InChIKey is GGVRVDCIXSYYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2Cl3NS/c6-2-1-9-5(10)4(8)3(2)7/h1H,(H,9,10).
What are the key properties of 3,4,5-trichloro-1H-pyridine-2-thione?
3,4,5-trichloro-1H-pyridine-2-thione has a molecular weight of 214.50 g/mol, XLogP of 3.70, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trichloro-1H-pyridine-2-thione is sourced from PubChem (CID 19594594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).