5-isothiocyanato-2-methoxy-4-methylpyridine

C8H8N2OS — CID 86632884

IUPAC5-isothiocyanato-2-methoxy-4-methylpyridine
SMILESCOc1cc(C)c(N=C=S)cn1
InChIInChI=1S/C8H8N2OS/c1-6-3-8(11-2)9-4-7(6)10-5-12/h3-4H,1-2H3
InChIKeyRZCZCIHSVBJBEH-UHFFFAOYSA-N
MW180.23 g/mol
LogP2.13
Rot. Bonds2

About 5-isothiocyanato-2-methoxy-4-methylpyridine

5-isothiocyanato-2-methoxy-4-methylpyridine (PubChem CID 86632884) has the molecular formula C8H8N2OS and a molecular weight of 180.23 g/mol. Its IUPAC name is 5-isothiocyanato-2-methoxy-4-methylpyridine.

Molecular Properties

Compound Name5-isothiocyanato-2-methoxy-4-methylpyridine
PubChem CID86632884
Molecular FormulaC8H8N2OS
Molecular Weight180.23 g/mol
Exact Mass180.04
IUPAC Name5-isothiocyanato-2-methoxy-4-methylpyridine
SMILESCOc1cc(C)c(N=C=S)cn1
InChIInChI=1S/C8H8N2OS/c1-6-3-8(11-2)9-4-7(6)10-5-12/h3-4H,1-2H3
InChIKeyRZCZCIHSVBJBEH-UHFFFAOYSA-N
XLogP2.13
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 52.13
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 5-isothiocyanato-2-methoxy-4-methylpyridine?
The IUPAC name of 5-isothiocyanato-2-methoxy-4-methylpyridine (CID 86632884) is 5-isothiocyanato-2-methoxy-4-methylpyridine.
What is the SMILES notation for 5-isothiocyanato-2-methoxy-4-methylpyridine?
The canonical SMILES for 5-isothiocyanato-2-methoxy-4-methylpyridine is COc1cc(C)c(N=C=S)cn1.
What is the InChIKey of 5-isothiocyanato-2-methoxy-4-methylpyridine?
The InChIKey is RZCZCIHSVBJBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS/c1-6-3-8(11-2)9-4-7(6)10-5-12/h3-4H,1-2H3.
What are the key properties of 5-isothiocyanato-2-methoxy-4-methylpyridine?
5-isothiocyanato-2-methoxy-4-methylpyridine has a molecular weight of 180.23 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isothiocyanato-2-methoxy-4-methylpyridine is sourced from PubChem (CID 86632884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).