2-isothiocyanato-3-methoxypyridine

C7H6N2OS — CID 119088384

IUPAC2-isothiocyanato-3-methoxypyridine
SMILESCOc1cccnc1N=C=S
InChIInChI=1S/C7H6N2OS/c1-10-6-3-2-4-8-7(6)9-5-11/h2-4H,1H3
InChIKeyAESUZOGQPHUDJV-UHFFFAOYSA-N
MW166.20 g/mol
LogP1.82
Rot. Bonds2

About 2-isothiocyanato-3-methoxypyridine

2-isothiocyanato-3-methoxypyridine (PubChem CID 119088384) has the molecular formula C7H6N2OS and a molecular weight of 166.20 g/mol. Its IUPAC name is 2-isothiocyanato-3-methoxypyridine.

Molecular Properties

Compound Name2-isothiocyanato-3-methoxypyridine
PubChem CID119088384
Molecular FormulaC7H6N2OS
Molecular Weight166.20 g/mol
Exact Mass166.02
IUPAC Name2-isothiocyanato-3-methoxypyridine
SMILESCOc1cccnc1N=C=S
InChIInChI=1S/C7H6N2OS/c1-10-6-3-2-4-8-7(6)9-5-11/h2-4H,1H3
InChIKeyAESUZOGQPHUDJV-UHFFFAOYSA-N
XLogP1.82
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-isothiocyanato-3-methoxypyridine?
The IUPAC name of 2-isothiocyanato-3-methoxypyridine (CID 119088384) is 2-isothiocyanato-3-methoxypyridine.
What is the SMILES notation for 2-isothiocyanato-3-methoxypyridine?
The canonical SMILES for 2-isothiocyanato-3-methoxypyridine is COc1cccnc1N=C=S.
What is the InChIKey of 2-isothiocyanato-3-methoxypyridine?
The InChIKey is AESUZOGQPHUDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2OS/c1-10-6-3-2-4-8-7(6)9-5-11/h2-4H,1H3.
What are the key properties of 2-isothiocyanato-3-methoxypyridine?
2-isothiocyanato-3-methoxypyridine has a molecular weight of 166.20 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanato-3-methoxypyridine is sourced from PubChem (CID 119088384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).