2-chloro-3-isothiocyanato-6-methylpyridine

C7H5ClN2S — CID 83290701

IUPAC2-chloro-3-isothiocyanato-6-methylpyridine
SMILESCc1ccc(N=C=S)c(Cl)n1
InChIInChI=1S/C7H5ClN2S/c1-5-2-3-6(9-4-11)7(8)10-5/h2-3H,1H3
InChIKeyHPNYYWNZDHENPE-UHFFFAOYSA-N
MW184.65 g/mol
LogP2.78
Rot. Bonds1

About 2-chloro-3-isothiocyanato-6-methylpyridine

2-chloro-3-isothiocyanato-6-methylpyridine (PubChem CID 83290701) has the molecular formula C7H5ClN2S and a molecular weight of 184.65 g/mol. Its IUPAC name is 2-chloro-3-isothiocyanato-6-methylpyridine.

Molecular Properties

Compound Name2-chloro-3-isothiocyanato-6-methylpyridine
PubChem CID83290701
Molecular FormulaC7H5ClN2S
Molecular Weight184.65 g/mol
Exact Mass183.99
IUPAC Name2-chloro-3-isothiocyanato-6-methylpyridine
SMILESCc1ccc(N=C=S)c(Cl)n1
InChIInChI=1S/C7H5ClN2S/c1-5-2-3-6(9-4-11)7(8)10-5/h2-3H,1H3
InChIKeyHPNYYWNZDHENPE-UHFFFAOYSA-N
XLogP2.78
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.65
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 2-chloro-3-isothiocyanato-6-methylpyridine?
The IUPAC name of 2-chloro-3-isothiocyanato-6-methylpyridine (CID 83290701) is 2-chloro-3-isothiocyanato-6-methylpyridine.
What is the SMILES notation for 2-chloro-3-isothiocyanato-6-methylpyridine?
The canonical SMILES for 2-chloro-3-isothiocyanato-6-methylpyridine is Cc1ccc(N=C=S)c(Cl)n1.
What is the InChIKey of 2-chloro-3-isothiocyanato-6-methylpyridine?
The InChIKey is HPNYYWNZDHENPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2S/c1-5-2-3-6(9-4-11)7(8)10-5/h2-3H,1H3.
What are the key properties of 2-chloro-3-isothiocyanato-6-methylpyridine?
2-chloro-3-isothiocyanato-6-methylpyridine has a molecular weight of 184.65 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-isothiocyanato-6-methylpyridine is sourced from PubChem (CID 83290701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).