2-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]sulfanylacetic acid

C12H21NO3S — CID 120550851

IUPAC2-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]sulfanylacetic acid
SMILESCCCC1CCCN(C(=O)CSCC(=O)O)C1
InChIInChI=1S/C12H21NO3S/c1-2-4-10-5-3-6-13(7-10)11(14)8-17-9-12(15)16/h10H,2-9H2,1H3,(H,15,16)
InChIKeyVPOSFJNOZQEZFK-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.84
Rot. Bonds6

About 2-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]sulfanylacetic acid

2-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]sulfanylacetic acid (PubChem CID 120550851) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]sulfanylacetic acid
PubChem CID120550851
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name2-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]sulfanylacetic acid
SMILESCCCC1CCCN(C(=O)CSCC(=O)O)C1
InChIInChI=1S/C12H21NO3S/c1-2-4-10-5-3-6-13(7-10)11(14)8-17-9-12(15)16/h10H,2-9H2,1H3,(H,15,16)
InChIKeyVPOSFJNOZQEZFK-UHFFFAOYSA-N
XLogP1.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-propylpiperidine-1-carboxamide
CID 18466872
1-(3-methylpiperidin-1-yl)-2-propylsulfanylethanone
CID 87011135
1-[3-[2-(1-acetylpiperidin-3-yl)ethyl]piperidin-1-yl]propan-1-one
CID 91567205
2-[2-[3-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]sulfanylacetonitrile
CID 62356592
2,3-dimethyl-4-oxo-4-(4-propylazepan-1-yl)but-2-enoic acid
CID 77024575
(3-methylpiperidin-1-yl)-(3-propylpyrrolidin-1-yl)methanone
CID 116657829
2-benzylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62356079
(3R)-1-(3-propylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
CID 113418347
2-amino-1-(3-propylpiperidin-1-yl)pentan-1-one;hydrochloride
CID 119337251
2-tert-butylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 55064897
3-(2-aminophenyl)-1-(3-propylpiperidin-1-yl)propan-1-one;hydrochloride
CID 120611447
azepan-1-yl-(3-propylpyrrolidin-1-yl)methanone
CID 116657830

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]sulfanylacetic acid (CID 120550851) is 2-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]sulfanylacetic acid is CCCC1CCCN(C(=O)CSCC(=O)O)C1.
What is the InChIKey of 2-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]sulfanylacetic acid?
The InChIKey is VPOSFJNOZQEZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-2-4-10-5-3-6-13(7-10)11(14)8-17-9-12(15)16/h10H,2-9H2,1H3,(H,15,16).
What are the key properties of 2-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]sulfanylacetic acid?
2-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]sulfanylacetic acid has a molecular weight of 259.37 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]sulfanylacetic acid is sourced from PubChem (CID 120550851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).