4-(3,4-dimethylcyclohexyl)sulfanylpyridine-2-carboxylic acid

C14H19NO2S — CID 79555148

IUPAC4-(3,4-dimethylcyclohexyl)sulfanylpyridine-2-carboxylic acid
SMILESCC1CCC(Sc2ccnc(C(=O)O)c2)CC1C
InChIInChI=1S/C14H19NO2S/c1-9-3-4-11(7-10(9)2)18-12-5-6-15-13(8-12)14(16)17/h5-6,8-11H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyJEMSETYCKZBWBZ-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.70
Rot. Bonds3

About 4-(3,4-dimethylcyclohexyl)sulfanylpyridine-2-carboxylic acid

4-(3,4-dimethylcyclohexyl)sulfanylpyridine-2-carboxylic acid (PubChem CID 79555148) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 4-(3,4-dimethylcyclohexyl)sulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-dimethylcyclohexyl)sulfanylpyridine-2-carboxylic acid
PubChem CID79555148
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name4-(3,4-dimethylcyclohexyl)sulfanylpyridine-2-carboxylic acid
SMILESCC1CCC(Sc2ccnc(C(=O)O)c2)CC1C
InChIInChI=1S/C14H19NO2S/c1-9-3-4-11(7-10(9)2)18-12-5-6-15-13(8-12)14(16)17/h5-6,8-11H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyJEMSETYCKZBWBZ-UHFFFAOYSA-N
XLogP3.70
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 ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylcyclohexyl)sulfanylpyridine-2-carboxylic acid?
The IUPAC name of 4-(3,4-dimethylcyclohexyl)sulfanylpyridine-2-carboxylic acid (CID 79555148) is 4-(3,4-dimethylcyclohexyl)sulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-(3,4-dimethylcyclohexyl)sulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 4-(3,4-dimethylcyclohexyl)sulfanylpyridine-2-carboxylic acid is CC1CCC(Sc2ccnc(C(=O)O)c2)CC1C.
What is the InChIKey of 4-(3,4-dimethylcyclohexyl)sulfanylpyridine-2-carboxylic acid?
The InChIKey is JEMSETYCKZBWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-9-3-4-11(7-10(9)2)18-12-5-6-15-13(8-12)14(16)17/h5-6,8-11H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 4-(3,4-dimethylcyclohexyl)sulfanylpyridine-2-carboxylic acid?
4-(3,4-dimethylcyclohexyl)sulfanylpyridine-2-carboxylic acid has a molecular weight of 265.38 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylcyclohexyl)sulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 79555148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).