2-chloro-3-isothiocyanatopyridine

C6H3ClN2S — CID 12868088

IUPAC2-chloro-3-isothiocyanatopyridine
SMILESS=C=Nc1cccnc1Cl
InChIInChI=1S/C6H3ClN2S/c7-6-5(9-4-10)2-1-3-8-6/h1-3H
InChIKeyJEFYJJWYKOFTHN-UHFFFAOYSA-N
MW170.62 g/mol
LogP2.47
Rot. Bonds1

About 2-chloro-3-isothiocyanatopyridine

2-chloro-3-isothiocyanatopyridine (PubChem CID 12868088) has the molecular formula C6H3ClN2S and a molecular weight of 170.62 g/mol. Its IUPAC name is 2-chloro-3-isothiocyanatopyridine.

Molecular Properties

Compound Name2-chloro-3-isothiocyanatopyridine
PubChem CID12868088
Molecular FormulaC6H3ClN2S
Molecular Weight170.62 g/mol
Exact Mass169.97
IUPAC Name2-chloro-3-isothiocyanatopyridine
SMILESS=C=Nc1cccnc1Cl
InChIInChI=1S/C6H3ClN2S/c7-6-5(9-4-10)2-1-3-8-6/h1-3H
InChIKeyJEFYJJWYKOFTHN-UHFFFAOYSA-N
XLogP2.47
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.62
LogP ≤ 52.47
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-isothiocyanatopyridine?
The IUPAC name of 2-chloro-3-isothiocyanatopyridine (CID 12868088) is 2-chloro-3-isothiocyanatopyridine.
What is the SMILES notation for 2-chloro-3-isothiocyanatopyridine?
The canonical SMILES for 2-chloro-3-isothiocyanatopyridine is S=C=Nc1cccnc1Cl.
What is the InChIKey of 2-chloro-3-isothiocyanatopyridine?
The InChIKey is JEFYJJWYKOFTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClN2S/c7-6-5(9-4-10)2-1-3-8-6/h1-3H.
What are the key properties of 2-chloro-3-isothiocyanatopyridine?
2-chloro-3-isothiocyanatopyridine has a molecular weight of 170.62 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-isothiocyanatopyridine is sourced from PubChem (CID 12868088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).