2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]propanoic acid

C11H21NO2S — CID 43241478

IUPAC2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]propanoic acid
SMILESCC(SCCC1CCCCN1C)C(=O)O
InChIInChI=1S/C11H21NO2S/c1-9(11(13)14)15-8-6-10-5-3-4-7-12(10)2/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyDUMJRPOFQQZHJI-UHFFFAOYSA-N
MW231.36 g/mol
LogP2.07
Rot. Bonds5

About 2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]propanoic acid

2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]propanoic acid (PubChem CID 43241478) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]propanoic acid
PubChem CID43241478
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]propanoic acid
SMILESCC(SCCC1CCCCN1C)C(=O)O
InChIInChI=1S/C11H21NO2S/c1-9(11(13)14)15-8-6-10-5-3-4-7-12(10)2/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyDUMJRPOFQQZHJI-UHFFFAOYSA-N
XLogP2.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]propanoic acid?
The IUPAC name of 2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]propanoic acid (CID 43241478) is 2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]propanoic acid?
The canonical SMILES for 2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]propanoic acid is CC(SCCC1CCCCN1C)C(=O)O.
What is the InChIKey of 2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]propanoic acid?
The InChIKey is DUMJRPOFQQZHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-9(11(13)14)15-8-6-10-5-3-4-7-12(10)2/h9-10H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]propanoic acid?
2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]propanoic acid has a molecular weight of 231.36 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]propanoic acid is sourced from PubChem (CID 43241478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).