4-(isothiocyanatomethoxy)-2-methylpyridine

C8H8N2OS — CID 143837425

IUPAC4-(isothiocyanatomethoxy)-2-methylpyridine
SMILESCc1cc(OCN=C=S)ccn1
InChIInChI=1S/C8H8N2OS/c1-7-4-8(2-3-10-7)11-5-9-6-12/h2-4H,5H2,1H3
InChIKeyLASFUJWKHVRGQI-UHFFFAOYSA-N
MW180.23 g/mol
LogP1.83
Rot. Bonds3

About 4-(isothiocyanatomethoxy)-2-methylpyridine

4-(isothiocyanatomethoxy)-2-methylpyridine (PubChem CID 143837425) has the molecular formula C8H8N2OS and a molecular weight of 180.23 g/mol. Its IUPAC name is 4-(isothiocyanatomethoxy)-2-methylpyridine.

Molecular Properties

Compound Name4-(isothiocyanatomethoxy)-2-methylpyridine
PubChem CID143837425
Molecular FormulaC8H8N2OS
Molecular Weight180.23 g/mol
Exact Mass180.04
IUPAC Name4-(isothiocyanatomethoxy)-2-methylpyridine
SMILESCc1cc(OCN=C=S)ccn1
InChIInChI=1S/C8H8N2OS/c1-7-4-8(2-3-10-7)11-5-9-6-12/h2-4H,5H2,1H3
InChIKeyLASFUJWKHVRGQI-UHFFFAOYSA-N
XLogP1.83
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 51.83
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 4-(isothiocyanatomethoxy)-2-methylpyridine?
The IUPAC name of 4-(isothiocyanatomethoxy)-2-methylpyridine (CID 143837425) is 4-(isothiocyanatomethoxy)-2-methylpyridine.
What is the SMILES notation for 4-(isothiocyanatomethoxy)-2-methylpyridine?
The canonical SMILES for 4-(isothiocyanatomethoxy)-2-methylpyridine is Cc1cc(OCN=C=S)ccn1.
What is the InChIKey of 4-(isothiocyanatomethoxy)-2-methylpyridine?
The InChIKey is LASFUJWKHVRGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS/c1-7-4-8(2-3-10-7)11-5-9-6-12/h2-4H,5H2,1H3.
What are the key properties of 4-(isothiocyanatomethoxy)-2-methylpyridine?
4-(isothiocyanatomethoxy)-2-methylpyridine has a molecular weight of 180.23 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(isothiocyanatomethoxy)-2-methylpyridine is sourced from PubChem (CID 143837425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).