sodium;methanethiolate;methyl 5-methylsulfanylpyrazine-2-carboxylate

C8H11N2NaO2S2 — CID 157150138

IUPACsodium;methanethiolate;methyl 5-methylsulfanylpyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(SC)cn1.C[S-].[Na+]
InChIInChI=1S/C7H8N2O2S.CH4S.Na/c1-11-7(10)5-3-9-6(12-2)4-8-5;1-2;/h3-4H,1-2H3;2H,1H3;/q;;+1/p-1
InChIKeyALDVRLVEXUKCEP-UHFFFAOYSA-M
MW254.31 g/mol
LogP-1.85
Rot. Bonds2

About sodium;methanethiolate;methyl 5-methylsulfanylpyrazine-2-carboxylate

sodium;methanethiolate;methyl 5-methylsulfanylpyrazine-2-carboxylate (PubChem CID 157150138) has the molecular formula C8H11N2NaO2S2 and a molecular weight of 254.31 g/mol. Its IUPAC name is sodium;methanethiolate;methyl 5-methylsulfanylpyrazine-2-carboxylate.

Molecular Properties

Compound Namesodium;methanethiolate;methyl 5-methylsulfanylpyrazine-2-carboxylate
PubChem CID157150138
Molecular FormulaC8H11N2NaO2S2
Molecular Weight254.31 g/mol
Exact Mass254.02
IUPAC Namesodium;methanethiolate;methyl 5-methylsulfanylpyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(SC)cn1.C[S-].[Na+]
InChIInChI=1S/C7H8N2O2S.CH4S.Na/c1-11-7(10)5-3-9-6(12-2)4-8-5;1-2;/h3-4H,1-2H3;2H,1H3;/q;;+1/p-1
InChIKeyALDVRLVEXUKCEP-UHFFFAOYSA-M
XLogP-1.85
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 5-1.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

2-Pyrazinecarboxylic acid, 5-methyl-, methyl ester
CID 465065
Dimethyl pyrazine-2,5-dicarboxylate
CID 518685
6-(Ethylsulfanyl)pyrazine-2-carboxylic acid
CID 818289
6-(Methylsulfanyl)pyrazine-2-carboxylic acid
CID 66451366
Methyl 5-fluorosulfanylpyrazine-2-carboxylate
CID 145023132
Methyl 6-fluorosulfanylpyrazine-2-carboxylate
CID 145023173
Methyl 6-methylpyrazine-2-carboxylate
CID 13153470
Methyl 3-(trifluoromethylthio)pyrazine-2-carboxylate
CID 75530215
Methyl 6-(fluorosulfonyl)pyrazine-2-carboxylate
CID 132353906
Methyl 5-(hydroxymethyl)-6-(2,2,2-trifluoroethylsulfanyl)pyrazine-2-carboxylate
CID 132515893
Methyl 6-(2,2,2-trifluoroethylsulfinyl)pyrazine-2-carboxylate
CID 132515894
Methyl 6-(2,2,2-trifluoroethylsulfanyl)pyrazine-2-carboxylate
CID 132515896

Frequently Asked Questions

What is the IUPAC name of sodium;methanethiolate;methyl 5-methylsulfanylpyrazine-2-carboxylate?
The IUPAC name of sodium;methanethiolate;methyl 5-methylsulfanylpyrazine-2-carboxylate (CID 157150138) is sodium;methanethiolate;methyl 5-methylsulfanylpyrazine-2-carboxylate.
What is the SMILES notation for sodium;methanethiolate;methyl 5-methylsulfanylpyrazine-2-carboxylate?
The canonical SMILES for sodium;methanethiolate;methyl 5-methylsulfanylpyrazine-2-carboxylate is COC(=O)c1cnc(SC)cn1.C[S-].[Na+].
What is the InChIKey of sodium;methanethiolate;methyl 5-methylsulfanylpyrazine-2-carboxylate?
The InChIKey is ALDVRLVEXUKCEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8N2O2S.CH4S.Na/c1-11-7(10)5-3-9-6(12-2)4-8-5;1-2;/h3-4H,1-2H3;2H,1H3;/q;;+1/p-1.
What are the key properties of sodium;methanethiolate;methyl 5-methylsulfanylpyrazine-2-carboxylate?
sodium;methanethiolate;methyl 5-methylsulfanylpyrazine-2-carboxylate has a molecular weight of 254.31 g/mol, XLogP of -1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;methanethiolate;methyl 5-methylsulfanylpyrazine-2-carboxylate is sourced from PubChem (CID 157150138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).