2-cycloheptylsulfanyl-4,6-dimethylpyridine-3-carboxylic acid

C15H21NO2S — CID 82925766

IUPAC2-cycloheptylsulfanyl-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(SC2CCCCCC2)n1
InChIInChI=1S/C15H21NO2S/c1-10-9-11(2)16-14(13(10)15(17)18)19-12-7-5-3-4-6-8-12/h9,12H,3-8H2,1-2H3,(H,17,18)
InChIKeyHWGAEQPONZDVOM-UHFFFAOYSA-N
MW279.40 g/mol
LogP4.21
Rot. Bonds3

About 2-cycloheptylsulfanyl-4,6-dimethylpyridine-3-carboxylic acid

2-cycloheptylsulfanyl-4,6-dimethylpyridine-3-carboxylic acid (PubChem CID 82925766) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 2-cycloheptylsulfanyl-4,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-cycloheptylsulfanyl-4,6-dimethylpyridine-3-carboxylic acid
PubChem CID82925766
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name2-cycloheptylsulfanyl-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(SC2CCCCCC2)n1
InChIInChI=1S/C15H21NO2S/c1-10-9-11(2)16-14(13(10)15(17)18)19-12-7-5-3-4-6-8-12/h9,12H,3-8H2,1-2H3,(H,17,18)
InChIKeyHWGAEQPONZDVOM-UHFFFAOYSA-N
XLogP4.21
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cycloheptylsulfanyl-4,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 2-cycloheptylsulfanyl-4,6-dimethylpyridine-3-carboxylic acid (CID 82925766) is 2-cycloheptylsulfanyl-4,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-cycloheptylsulfanyl-4,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 2-cycloheptylsulfanyl-4,6-dimethylpyridine-3-carboxylic acid is Cc1cc(C)c(C(=O)O)c(SC2CCCCCC2)n1.
What is the InChIKey of 2-cycloheptylsulfanyl-4,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is HWGAEQPONZDVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-10-9-11(2)16-14(13(10)15(17)18)19-12-7-5-3-4-6-8-12/h9,12H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 2-cycloheptylsulfanyl-4,6-dimethylpyridine-3-carboxylic acid?
2-cycloheptylsulfanyl-4,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 279.40 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptylsulfanyl-4,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 82925766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).