6-methyl-4-(3-methylcyclohexyl)sulfanylpyridine-3-carboxylic acid

C14H19NO2S — CID 81239015

IUPAC6-methyl-4-(3-methylcyclohexyl)sulfanylpyridine-3-carboxylic acid
SMILESCc1cc(SC2CCCC(C)C2)c(C(=O)O)cn1
InChIInChI=1S/C14H19NO2S/c1-9-4-3-5-11(6-9)18-13-7-10(2)15-8-12(13)14(16)17/h7-9,11H,3-6H2,1-2H3,(H,16,17)
InChIKeyMVBIIQXWWHJPLQ-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.76
Rot. Bonds3

About 6-methyl-4-(3-methylcyclohexyl)sulfanylpyridine-3-carboxylic acid

6-methyl-4-(3-methylcyclohexyl)sulfanylpyridine-3-carboxylic acid (PubChem CID 81239015) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 6-methyl-4-(3-methylcyclohexyl)sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-4-(3-methylcyclohexyl)sulfanylpyridine-3-carboxylic acid
PubChem CID81239015
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name6-methyl-4-(3-methylcyclohexyl)sulfanylpyridine-3-carboxylic acid
SMILESCc1cc(SC2CCCC(C)C2)c(C(=O)O)cn1
InChIInChI=1S/C14H19NO2S/c1-9-4-3-5-11(6-9)18-13-7-10(2)15-8-12(13)14(16)17/h7-9,11H,3-6H2,1-2H3,(H,16,17)
InChIKeyMVBIIQXWWHJPLQ-UHFFFAOYSA-N
XLogP3.76
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(3-methylcyclohexyl)sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 6-methyl-4-(3-methylcyclohexyl)sulfanylpyridine-3-carboxylic acid (CID 81239015) is 6-methyl-4-(3-methylcyclohexyl)sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-4-(3-methylcyclohexyl)sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 6-methyl-4-(3-methylcyclohexyl)sulfanylpyridine-3-carboxylic acid is Cc1cc(SC2CCCC(C)C2)c(C(=O)O)cn1.
What is the InChIKey of 6-methyl-4-(3-methylcyclohexyl)sulfanylpyridine-3-carboxylic acid?
The InChIKey is MVBIIQXWWHJPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-9-4-3-5-11(6-9)18-13-7-10(2)15-8-12(13)14(16)17/h7-9,11H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 6-methyl-4-(3-methylcyclohexyl)sulfanylpyridine-3-carboxylic acid?
6-methyl-4-(3-methylcyclohexyl)sulfanylpyridine-3-carboxylic acid has a molecular weight of 265.38 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(3-methylcyclohexyl)sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 81239015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).