3-chloro-4-methyl-1H-pyridine-2-thione

C6H6ClNS — CID 152721594

IUPAC3-chloro-4-methyl-1H-pyridine-2-thione
SMILESCc1cc[nH]c(=S)c1Cl
InChIInChI=1S/C6H6ClNS/c1-4-2-3-8-6(9)5(4)7/h2-3H,1H3,(H,8,9)
InChIKeyZVTAUBLXPBWWGP-UHFFFAOYSA-N
MW159.64 g/mol
LogP2.71
Rot. Bonds

About 3-chloro-4-methyl-1H-pyridine-2-thione

3-chloro-4-methyl-1H-pyridine-2-thione (PubChem CID 152721594) has the molecular formula C6H6ClNS and a molecular weight of 159.64 g/mol. Its IUPAC name is 3-chloro-4-methyl-1H-pyridine-2-thione.

Molecular Properties

Compound Name3-chloro-4-methyl-1H-pyridine-2-thione
PubChem CID152721594
Molecular FormulaC6H6ClNS
Molecular Weight159.64 g/mol
Exact Mass158.99
IUPAC Name3-chloro-4-methyl-1H-pyridine-2-thione
SMILESCc1cc[nH]c(=S)c1Cl
InChIInChI=1S/C6H6ClNS/c1-4-2-3-8-6(9)5(4)7/h2-3H,1H3,(H,8,9)
InChIKeyZVTAUBLXPBWWGP-UHFFFAOYSA-N
XLogP2.71
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.64
LogP ≤ 52.71
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-chloro-4-methyl-1H-pyridine-2-thione?
The IUPAC name of 3-chloro-4-methyl-1H-pyridine-2-thione (CID 152721594) is 3-chloro-4-methyl-1H-pyridine-2-thione.
What is the SMILES notation for 3-chloro-4-methyl-1H-pyridine-2-thione?
The canonical SMILES for 3-chloro-4-methyl-1H-pyridine-2-thione is Cc1cc[nH]c(=S)c1Cl.
What is the InChIKey of 3-chloro-4-methyl-1H-pyridine-2-thione?
The InChIKey is ZVTAUBLXPBWWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNS/c1-4-2-3-8-6(9)5(4)7/h2-3H,1H3,(H,8,9).
What are the key properties of 3-chloro-4-methyl-1H-pyridine-2-thione?
3-chloro-4-methyl-1H-pyridine-2-thione has a molecular weight of 159.64 g/mol, XLogP of 2.71, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-1H-pyridine-2-thione is sourced from PubChem (CID 152721594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).