2-[3-(methylsulfanylmethyl)piperidine-1-carbonyl]benzoic acid

C15H19NO3S — CID 121498037

IUPAC2-[3-(methylsulfanylmethyl)piperidine-1-carbonyl]benzoic acid
SMILESCSCC1CCCN(C(=O)c2ccccc2C(=O)O)C1
InChIInChI=1S/C15H19NO3S/c1-20-10-11-5-4-8-16(9-11)14(17)12-6-2-3-7-13(12)15(18)19/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,18,19)
InChIKeyWJOMZMQKONULRA-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.60
Rot. Bonds4

About 2-[3-(methylsulfanylmethyl)piperidine-1-carbonyl]benzoic acid

2-[3-(methylsulfanylmethyl)piperidine-1-carbonyl]benzoic acid (PubChem CID 121498037) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[3-(methylsulfanylmethyl)piperidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[3-(methylsulfanylmethyl)piperidine-1-carbonyl]benzoic acid
PubChem CID121498037
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-[3-(methylsulfanylmethyl)piperidine-1-carbonyl]benzoic acid
SMILESCSCC1CCCN(C(=O)c2ccccc2C(=O)O)C1
InChIInChI=1S/C15H19NO3S/c1-20-10-11-5-4-8-16(9-11)14(17)12-6-2-3-7-13(12)15(18)19/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,18,19)
InChIKeyWJOMZMQKONULRA-UHFFFAOYSA-N
XLogP2.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-ethylpiperidine-1-carbonyl)benzoic acid
CID 43584267
2-[3-(methylaminomethyl)piperidine-1-carbonyl]benzoic acid
CID 61403916
2-(3-aminopiperidine-1-carbonyl)benzoic acid
CID 61403703
[3-(aminomethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 79217119
[3-(chloromethyl)piperidin-1-yl]-(2-chlorophenyl)methanone
CID 63392881
[2-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-phenylmethanone
CID 110886887
[3-(2-bromoethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 80670099
[3-(hydroxymethyl)piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 43403148
1H-imidazol-5-yl-[(3R)-3-(methylsulfanylmethyl)piperidin-1-yl]methanone
CID 125144377
1H-imidazol-5-yl-[(3S)-3-(methylsulfanylmethyl)piperidin-1-yl]methanone
CID 125144378
2-[1-(2-aminobenzoyl)piperidin-3-yl]acetic acid
CID 55105002
(2-chlorophenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone
CID 110602773

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylsulfanylmethyl)piperidine-1-carbonyl]benzoic acid?
The IUPAC name of 2-[3-(methylsulfanylmethyl)piperidine-1-carbonyl]benzoic acid (CID 121498037) is 2-[3-(methylsulfanylmethyl)piperidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-[3-(methylsulfanylmethyl)piperidine-1-carbonyl]benzoic acid?
The canonical SMILES for 2-[3-(methylsulfanylmethyl)piperidine-1-carbonyl]benzoic acid is CSCC1CCCN(C(=O)c2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[3-(methylsulfanylmethyl)piperidine-1-carbonyl]benzoic acid?
The InChIKey is WJOMZMQKONULRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-20-10-11-5-4-8-16(9-11)14(17)12-6-2-3-7-13(12)15(18)19/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,18,19).
What are the key properties of 2-[3-(methylsulfanylmethyl)piperidine-1-carbonyl]benzoic acid?
2-[3-(methylsulfanylmethyl)piperidine-1-carbonyl]benzoic acid has a molecular weight of 293.39 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylsulfanylmethyl)piperidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 121498037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).