1-(2-methylphenyl)sulfinylpiperidine-3-carboxylic acid

C13H17NO3S — CID 69368656

IUPAC1-(2-methylphenyl)sulfinylpiperidine-3-carboxylic acid
SMILESCc1ccccc1S(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C13H17NO3S/c1-10-5-2-3-7-12(10)18(17)14-8-4-6-11(9-14)13(15)16/h2-3,5,7,11H,4,6,8-9H2,1H3,(H,15,16)
InChIKeyGWHUYLRBUQLJTE-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.81
Rot. Bonds3

About 1-(2-methylphenyl)sulfinylpiperidine-3-carboxylic acid

1-(2-methylphenyl)sulfinylpiperidine-3-carboxylic acid (PubChem CID 69368656) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-(2-methylphenyl)sulfinylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylphenyl)sulfinylpiperidine-3-carboxylic acid
PubChem CID69368656
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name1-(2-methylphenyl)sulfinylpiperidine-3-carboxylic acid
SMILESCc1ccccc1S(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C13H17NO3S/c1-10-5-2-3-7-12(10)18(17)14-8-4-6-11(9-14)13(15)16/h2-3,5,7,11H,4,6,8-9H2,1H3,(H,15,16)
InChIKeyGWHUYLRBUQLJTE-UHFFFAOYSA-N
XLogP1.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-hydroxyphenyl)piperidine-3-carboxylic acid
CID 115032530
1-(2-carboxyphenyl)piperidine-3-carboxylic acid
CID 82537818
1-(benzenesulfinyl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 143288729
(3S)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81125681
1-[[2-(2-methylphenyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122040656
1-[2-(2-methylphenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 84588684
1-[2-(2-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43239597
1-(4-bromo-2-methylphenyl)piperidine-3-carboxylic acid
CID 117008239
1-(2-methyl-1-phenylpropyl)piperidine-3-carboxylic acid
CID 65054275
1-[(2-methylphenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3884139
(3S)-1-[(2-chloro-6-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24905028
1-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 117008259

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)sulfinylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2-methylphenyl)sulfinylpiperidine-3-carboxylic acid (CID 69368656) is 1-(2-methylphenyl)sulfinylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methylphenyl)sulfinylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-methylphenyl)sulfinylpiperidine-3-carboxylic acid is Cc1ccccc1S(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-(2-methylphenyl)sulfinylpiperidine-3-carboxylic acid?
The InChIKey is GWHUYLRBUQLJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10-5-2-3-7-12(10)18(17)14-8-4-6-11(9-14)13(15)16/h2-3,5,7,11H,4,6,8-9H2,1H3,(H,15,16).
What are the key properties of 1-(2-methylphenyl)sulfinylpiperidine-3-carboxylic acid?
1-(2-methylphenyl)sulfinylpiperidine-3-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)sulfinylpiperidine-3-carboxylic acid is sourced from PubChem (CID 69368656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).