O-methyl 2-methylpyridine-3-carbothioate

C8H9NOS — CID 54538042

IUPACO-methyl 2-methylpyridine-3-carbothioate
SMILESCOC(=S)c1cccnc1C
InChIInChI=1S/C8H9NOS/c1-6-7(8(11)10-2)4-3-5-9-6/h3-5H,1-2H3
InChIKeyZBDYEVBFNSGQAO-UHFFFAOYSA-N
MW167.23 g/mol
LogP1.71
Rot. Bonds1

About O-methyl 2-methylpyridine-3-carbothioate

O-methyl 2-methylpyridine-3-carbothioate (PubChem CID 54538042) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is O-methyl 2-methylpyridine-3-carbothioate.

Molecular Properties

Compound NameO-methyl 2-methylpyridine-3-carbothioate
PubChem CID54538042
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC NameO-methyl 2-methylpyridine-3-carbothioate
SMILESCOC(=S)c1cccnc1C
InChIInChI=1S/C8H9NOS/c1-6-7(8(11)10-2)4-3-5-9-6/h3-5H,1-2H3
InChIKeyZBDYEVBFNSGQAO-UHFFFAOYSA-N
XLogP1.71
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-methyl 2-methylpyridine-3-carbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-methylpyridine-3-carboxylate
CID 7015327
methanol;methyl 2-methylpyridine-3-carboxylate
CID 174704345
O-methyl 3-methylpyridine-2-carbothioate
CID 139794295
N-methoxy-2-methylpyridine-3-carboxamide
CID 78950808
methyl 3-hydroxy-2-(2-methyl-3-pyridinyl)prop-2-enoate
CID 67860583
2-methylpyridine-3-carboxylic acid;hydroiodide
CID 70394156
ethane;1-(2-methyl-3-pyridinyl)ethanone
CID 143815583
2-methylpyridine-3-carbonyl chloride;hydrochloride
CID 18321920
methyl 3-[(2-methylpyridine-3-carbonyl)amino]propanoate
CID 78950792
O-ethyl 2-tert-butylpyridine-3-carbothioate
CID 151409805
2,2-dimethyl-1-(2-methyl-3-pyridinyl)propan-1-one
CID 20585684
1-(2-methyl-3-pyridinyl)propan-1-one
CID 67478266

Frequently Asked Questions

What is the IUPAC name of O-methyl 2-methylpyridine-3-carbothioate?
The IUPAC name of O-methyl 2-methylpyridine-3-carbothioate (CID 54538042) is O-methyl 2-methylpyridine-3-carbothioate.
What is the SMILES notation for O-methyl 2-methylpyridine-3-carbothioate?
The canonical SMILES for O-methyl 2-methylpyridine-3-carbothioate is COC(=S)c1cccnc1C.
What is the InChIKey of O-methyl 2-methylpyridine-3-carbothioate?
The InChIKey is ZBDYEVBFNSGQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c1-6-7(8(11)10-2)4-3-5-9-6/h3-5H,1-2H3.
What are the key properties of O-methyl 2-methylpyridine-3-carbothioate?
O-methyl 2-methylpyridine-3-carbothioate has a molecular weight of 167.23 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 2-methylpyridine-3-carbothioate is sourced from PubChem (CID 54538042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).