sulfanyl 3-methylpyridine-4-carboxylate

C7H7NO2S — CID 174638457

IUPACsulfanyl 3-methylpyridine-4-carboxylate
SMILESCc1cnccc1C(=O)OS
InChIInChI=1S/C7H7NO2S/c1-5-4-8-3-2-6(5)7(9)10-11/h2-4,11H,1H3
InChIKeyLZPAQJHFSSIXPG-UHFFFAOYSA-N
MW169.21 g/mol
LogP1.39
Rot. Bonds1

About sulfanyl 3-methylpyridine-4-carboxylate

sulfanyl 3-methylpyridine-4-carboxylate (PubChem CID 174638457) has the molecular formula C7H7NO2S and a molecular weight of 169.21 g/mol. Its IUPAC name is sulfanyl 3-methylpyridine-4-carboxylate.

Molecular Properties

Compound Namesulfanyl 3-methylpyridine-4-carboxylate
PubChem CID174638457
Molecular FormulaC7H7NO2S
Molecular Weight169.21 g/mol
Exact Mass169.02
IUPAC Namesulfanyl 3-methylpyridine-4-carboxylate
SMILESCc1cnccc1C(=O)OS
InChIInChI=1S/C7H7NO2S/c1-5-4-8-3-2-6(5)7(9)10-11/h2-4,11H,1H3
InChIKeyLZPAQJHFSSIXPG-UHFFFAOYSA-N
XLogP1.39
TPSA39.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.21
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

prop-2-ynyl 3-methylpyridine-4-carboxylate
CID 131159987
methyl 4-methylpyridine-3-carboxylate
CID 10877301
N-(1-bromopropan-2-yl)-3-methylpyridine-4-carboxamide
CID 126977624
cyclohexen-1-yl-(3-methyl-4-pyridinyl)methanone
CID 106652156
N-(4-fluorophenyl)-3-methylpyridine-4-carboxamide
CID 110858696
2-methoxy-2-methyl-1-(4-methyl-3-pyridinyl)propan-1-one
CID 79196818
(3-methyl-4-pyridinyl)boronic acid
CID 44754762
methyl 3-chloropyridine-4-carboxylate
CID 15324397
1-(4-methyl-3-pyridinyl)prop-2-en-1-one
CID 112704889
4-methylpyridine-3-carbonyl chloride
CID 22386188
N-butyl-N,3-dimethylpyridine-4-carboxamide
CID 110855737
ethyl 3-propan-2-ylpyridine-4-carboxylate
CID 131699762

Frequently Asked Questions

What is the IUPAC name of sulfanyl 3-methylpyridine-4-carboxylate?
The IUPAC name of sulfanyl 3-methylpyridine-4-carboxylate (CID 174638457) is sulfanyl 3-methylpyridine-4-carboxylate.
What is the SMILES notation for sulfanyl 3-methylpyridine-4-carboxylate?
The canonical SMILES for sulfanyl 3-methylpyridine-4-carboxylate is Cc1cnccc1C(=O)OS.
What is the InChIKey of sulfanyl 3-methylpyridine-4-carboxylate?
The InChIKey is LZPAQJHFSSIXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2S/c1-5-4-8-3-2-6(5)7(9)10-11/h2-4,11H,1H3.
What are the key properties of sulfanyl 3-methylpyridine-4-carboxylate?
sulfanyl 3-methylpyridine-4-carboxylate has a molecular weight of 169.21 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 3-methylpyridine-4-carboxylate is sourced from PubChem (CID 174638457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).