2-methylsulfanyl-6-(2,3,5-trimethylpiperidin-1-yl)benzoic acid

C16H23NO2S — CID 114597259

IUPAC2-methylsulfanyl-6-(2,3,5-trimethylpiperidin-1-yl)benzoic acid
SMILESCSc1cccc(N2CC(C)CC(C)C2C)c1C(=O)O
InChIInChI=1S/C16H23NO2S/c1-10-8-11(2)12(3)17(9-10)13-6-5-7-14(20-4)15(13)16(18)19/h5-7,10-12H,8-9H2,1-4H3,(H,18,19)
InChIKeyRFZXKCWGBWDYKK-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.98
Rot. Bonds3

About 2-methylsulfanyl-6-(2,3,5-trimethylpiperidin-1-yl)benzoic acid

2-methylsulfanyl-6-(2,3,5-trimethylpiperidin-1-yl)benzoic acid (PubChem CID 114597259) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 2-methylsulfanyl-6-(2,3,5-trimethylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-methylsulfanyl-6-(2,3,5-trimethylpiperidin-1-yl)benzoic acid
PubChem CID114597259
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name2-methylsulfanyl-6-(2,3,5-trimethylpiperidin-1-yl)benzoic acid
SMILESCSc1cccc(N2CC(C)CC(C)C2C)c1C(=O)O
InChIInChI=1S/C16H23NO2S/c1-10-8-11(2)12(3)17(9-10)13-6-5-7-14(20-4)15(13)16(18)19/h5-7,10-12H,8-9H2,1-4H3,(H,18,19)
InChIKeyRFZXKCWGBWDYKK-UHFFFAOYSA-N
XLogP3.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)benzoic acid
CID 114593618
2-fluoro-6-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide
CID 114593344
2,6-dimethyl-4-(2,3,5-trimethylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 114597248
5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)benzoic acid
CID 114593911
(1S)-1-[2-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanol
CID 104939735
2-(2,5-dimethylpiperidin-1-yl)-6-fluorobenzoic acid
CID 79511024
2-(4,4-dimethylpiperidin-1-yl)-6-methylsulfanylbenzoic acid
CID 113386164
2-bromo-6-(2,5-dimethylpiperidin-1-yl)benzoic acid
CID 114888306
2-(4-ethylpiperazin-1-yl)-6-methylsulfanylbenzoic acid
CID 113386120
3-chloro-6-(2,3,5-trimethylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 114593616
1-[5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanol
CID 114594058
N-[[2-(2,3,5-trimethylpiperidin-1-yl)phenyl]methyl]propan-2-amine
CID 114594233

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-(2,3,5-trimethylpiperidin-1-yl)benzoic acid?
The IUPAC name of 2-methylsulfanyl-6-(2,3,5-trimethylpiperidin-1-yl)benzoic acid (CID 114597259) is 2-methylsulfanyl-6-(2,3,5-trimethylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 2-methylsulfanyl-6-(2,3,5-trimethylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 2-methylsulfanyl-6-(2,3,5-trimethylpiperidin-1-yl)benzoic acid is CSc1cccc(N2CC(C)CC(C)C2C)c1C(=O)O.
What is the InChIKey of 2-methylsulfanyl-6-(2,3,5-trimethylpiperidin-1-yl)benzoic acid?
The InChIKey is RFZXKCWGBWDYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-10-8-11(2)12(3)17(9-10)13-6-5-7-14(20-4)15(13)16(18)19/h5-7,10-12H,8-9H2,1-4H3,(H,18,19).
What are the key properties of 2-methylsulfanyl-6-(2,3,5-trimethylpiperidin-1-yl)benzoic acid?
2-methylsulfanyl-6-(2,3,5-trimethylpiperidin-1-yl)benzoic acid has a molecular weight of 293.43 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-(2,3,5-trimethylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 114597259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).