4-methyl-2-pyrazin-2-ylsulfanylcyclohexane-1-carboxylic acid

C12H16N2O2S — CID 63381865

IUPAC4-methyl-2-pyrazin-2-ylsulfanylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(Sc2cnccn2)C1
InChIInChI=1S/C12H16N2O2S/c1-8-2-3-9(12(15)16)10(6-8)17-11-7-13-4-5-14-11/h4-5,7-10H,2-3,6H2,1H3,(H,15,16)
InChIKeyJLPKCLMIXOOUGM-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.46
Rot. Bonds3

About 4-methyl-2-pyrazin-2-ylsulfanylcyclohexane-1-carboxylic acid

4-methyl-2-pyrazin-2-ylsulfanylcyclohexane-1-carboxylic acid (PubChem CID 63381865) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-methyl-2-pyrazin-2-ylsulfanylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-pyrazin-2-ylsulfanylcyclohexane-1-carboxylic acid
PubChem CID63381865
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name4-methyl-2-pyrazin-2-ylsulfanylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(Sc2cnccn2)C1
InChIInChI=1S/C12H16N2O2S/c1-8-2-3-9(12(15)16)10(6-8)17-11-7-13-4-5-14-11/h4-5,7-10H,2-3,6H2,1H3,(H,15,16)
InChIKeyJLPKCLMIXOOUGM-UHFFFAOYSA-N
XLogP2.46
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-pyrazin-2-ylsulfanylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-2-pyrazin-2-ylsulfanylcyclohexane-1-carboxylic acid (CID 63381865) is 4-methyl-2-pyrazin-2-ylsulfanylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-2-pyrazin-2-ylsulfanylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-2-pyrazin-2-ylsulfanylcyclohexane-1-carboxylic acid is CC1CCC(C(=O)O)C(Sc2cnccn2)C1.
What is the InChIKey of 4-methyl-2-pyrazin-2-ylsulfanylcyclohexane-1-carboxylic acid?
The InChIKey is JLPKCLMIXOOUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-8-2-3-9(12(15)16)10(6-8)17-11-7-13-4-5-14-11/h4-5,7-10H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 4-methyl-2-pyrazin-2-ylsulfanylcyclohexane-1-carboxylic acid?
4-methyl-2-pyrazin-2-ylsulfanylcyclohexane-1-carboxylic acid has a molecular weight of 252.34 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-pyrazin-2-ylsulfanylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 63381865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).