methylsulfanyl pyridine-3-carboxylate

C7H7NO2S — CID 143338769

IUPACmethylsulfanyl pyridine-3-carboxylate
SMILESCSOC(=O)c1cccnc1
InChIInChI=1S/C7H7NO2S/c1-11-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
InChIKeySVDVTVCTIGGNFQ-UHFFFAOYSA-N
MW169.20 g/mol
LogP1.52
Rot. Bonds2

About methylsulfanyl pyridine-3-carboxylate

methylsulfanyl pyridine-3-carboxylate (PubChem CID 143338769) has the molecular formula C7H7NO2S and a molecular weight of 169.20 g/mol. Its IUPAC name is methylsulfanyl pyridine-3-carboxylate.

Molecular Properties

Compound Namemethylsulfanyl pyridine-3-carboxylate
PubChem CID143338769
Molecular FormulaC7H7NO2S
Molecular Weight169.20 g/mol
Exact Mass169.02
IUPAC Namemethylsulfanyl pyridine-3-carboxylate
SMILESCSOC(=O)c1cccnc1
InChIInChI=1S/C7H7NO2S/c1-11-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
InChIKeySVDVTVCTIGGNFQ-UHFFFAOYSA-N
XLogP1.52
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(111C)methyl pyridine-3-carboxylate
CID 11309537
azane;pyridine-3-carbonyl pyridine-3-carboxylate
CID 174932870
CID 22254315
CID 22254315
2,2,2-tris(methylsulfanyl)-1-pyridin-3-ylethanone
CID 10355220
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
tert-butyl pyridine-3-carboxylate;ethane
CID 174774588
pyridine-3-carbonyl pyrimidine-5-carboxylate
CID 144515193
pyrrol-1-yl pyridine-3-carboxylate;hydrochloride
CID 174946460
ethyl pyridine-3-carboperoxoate
CID 143721352
2-oxopropyl pyridine-3-carboxylate
CID 69192363
hydrazinyl pyridine-3-carboxylate
CID 22603598
(propan-2-ylamino) pyridine-3-carboxylate
CID 144881639

Frequently Asked Questions

What is the IUPAC name of methylsulfanyl pyridine-3-carboxylate?
The IUPAC name of methylsulfanyl pyridine-3-carboxylate (CID 143338769) is methylsulfanyl pyridine-3-carboxylate.
What is the SMILES notation for methylsulfanyl pyridine-3-carboxylate?
The canonical SMILES for methylsulfanyl pyridine-3-carboxylate is CSOC(=O)c1cccnc1.
What is the InChIKey of methylsulfanyl pyridine-3-carboxylate?
The InChIKey is SVDVTVCTIGGNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2S/c1-11-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3.
What are the key properties of methylsulfanyl pyridine-3-carboxylate?
methylsulfanyl pyridine-3-carboxylate has a molecular weight of 169.20 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanyl pyridine-3-carboxylate is sourced from PubChem (CID 143338769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).