4-(2-methylsulfanylphenoxy)piperidine-1-carboxylic acid

C13H17NO3S — CID 68917396

IUPAC4-(2-methylsulfanylphenoxy)piperidine-1-carboxylic acid
SMILESCSc1ccccc1OC1CCN(C(=O)O)CC1
InChIInChI=1S/C13H17NO3S/c1-18-12-5-3-2-4-11(12)17-10-6-8-14(9-7-10)13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16)
InChIKeyHBXXWVPRRYGGQG-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.93
Rot. Bonds3

About 4-(2-methylsulfanylphenoxy)piperidine-1-carboxylic acid

4-(2-methylsulfanylphenoxy)piperidine-1-carboxylic acid (PubChem CID 68917396) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-(2-methylsulfanylphenoxy)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylsulfanylphenoxy)piperidine-1-carboxylic acid
PubChem CID68917396
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name4-(2-methylsulfanylphenoxy)piperidine-1-carboxylic acid
SMILESCSc1ccccc1OC1CCN(C(=O)O)CC1
InChIInChI=1S/C13H17NO3S/c1-18-12-5-3-2-4-11(12)17-10-6-8-14(9-7-10)13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16)
InChIKeyHBXXWVPRRYGGQG-UHFFFAOYSA-N
XLogP2.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(2-methylsulfanylphenoxy)piperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-methylsulfanylphenyl)-(4-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 90558762
4-naphthalen-2-yloxypiperidine-1-carboxylic acid
CID 18423340
2-(1-methylpiperidin-4-yl)oxybenzoic acid
CID 39203185
(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 68978029
4-(2-methylsulfanylanilino)piperidine-1-carboxamide
CID 43781018
2-hydroxy-1-[4-(2-methoxyphenoxy)piperidin-1-yl]ethanone
CID 70754980
1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 90616906
(2R)-2-[2-[4-(2-ethoxyphenoxy)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 97233707
1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-hydroxy-2-phenylethanone
CID 70718116
(2S)-1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-hydroxy-2-phenylethanone
CID 95861244
4-(2-hydroxyanilino)piperidine-1-carboxylic acid
CID 22293852
3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxo-2-phenylpropanoic acid
CID 91437910

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylphenoxy)piperidine-1-carboxylic acid?
The IUPAC name of 4-(2-methylsulfanylphenoxy)piperidine-1-carboxylic acid (CID 68917396) is 4-(2-methylsulfanylphenoxy)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(2-methylsulfanylphenoxy)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(2-methylsulfanylphenoxy)piperidine-1-carboxylic acid is CSc1ccccc1OC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-(2-methylsulfanylphenoxy)piperidine-1-carboxylic acid?
The InChIKey is HBXXWVPRRYGGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-18-12-5-3-2-4-11(12)17-10-6-8-14(9-7-10)13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16).
What are the key properties of 4-(2-methylsulfanylphenoxy)piperidine-1-carboxylic acid?
4-(2-methylsulfanylphenoxy)piperidine-1-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylphenoxy)piperidine-1-carboxylic acid is sourced from PubChem (CID 68917396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).