methyl 1-methyl-6-sulfanylidenepyridine-3-carboxylate

C8H9NO2S — CID 901960

IUPACmethyl 1-methyl-6-sulfanylidenepyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=S)n(C)c1
InChIInChI=1S/C8H9NO2S/c1-9-5-6(8(10)11-2)3-4-7(9)12/h3-5H,1-2H3
InChIKeyPYWYECBETAKQKC-UHFFFAOYSA-N
MW183.23 g/mol
LogP1.54
Rot. Bonds1

About methyl 1-methyl-6-sulfanylidenepyridine-3-carboxylate

methyl 1-methyl-6-sulfanylidenepyridine-3-carboxylate (PubChem CID 901960) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is methyl 1-methyl-6-sulfanylidenepyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-6-sulfanylidenepyridine-3-carboxylate
PubChem CID901960
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Namemethyl 1-methyl-6-sulfanylidenepyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=S)n(C)c1
InChIInChI=1S/C8H9NO2S/c1-9-5-6(8(10)11-2)3-4-7(9)12/h3-5H,1-2H3
InChIKeyPYWYECBETAKQKC-UHFFFAOYSA-N
XLogP1.54
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 170307924
CID 170307924
sodium;hydride;methyl 4-fluorobenzoate
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CID 12897062
bis(4-fluorophenyl)-(4-methoxycarbonylphenyl)sulfanium
CID 164747709
4-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid
CID 171713576
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
ethene;4-methoxycarbonylbenzenecarboperoxoic acid
CID 87669855
methyl 1-hydroxy-2-sulfanylidenepyridine-4-carboxylate
CID 154126498
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-methylbenzoate
CID 91113291
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-methylbenzoate
CID 7455

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-6-sulfanylidenepyridine-3-carboxylate?
The IUPAC name of methyl 1-methyl-6-sulfanylidenepyridine-3-carboxylate (CID 901960) is methyl 1-methyl-6-sulfanylidenepyridine-3-carboxylate.
What is the SMILES notation for methyl 1-methyl-6-sulfanylidenepyridine-3-carboxylate?
The canonical SMILES for methyl 1-methyl-6-sulfanylidenepyridine-3-carboxylate is COC(=O)c1ccc(=S)n(C)c1.
What is the InChIKey of methyl 1-methyl-6-sulfanylidenepyridine-3-carboxylate?
The InChIKey is PYWYECBETAKQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-9-5-6(8(10)11-2)3-4-7(9)12/h3-5H,1-2H3.
What are the key properties of methyl 1-methyl-6-sulfanylidenepyridine-3-carboxylate?
methyl 1-methyl-6-sulfanylidenepyridine-3-carboxylate has a molecular weight of 183.23 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-6-sulfanylidenepyridine-3-carboxylate is sourced from PubChem (CID 901960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).