2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid

C12H23NO3S — CID 107913266

IUPAC2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)CCC1CCCCN1C
InChIInChI=1S/C12H23NO3S/c1-3-11(12(14)15)17(16)9-7-10-6-4-5-8-13(10)2/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyHUDHMRFGFYRLSG-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.47
Rot. Bonds6

About 2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid

2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid (PubChem CID 107913266) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid.

Molecular Properties

Compound Name2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid
PubChem CID107913266
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)CCC1CCCCN1C
InChIInChI=1S/C12H23NO3S/c1-3-11(12(14)15)17(16)9-7-10-6-4-5-8-13(10)2/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyHUDHMRFGFYRLSG-UHFFFAOYSA-N
XLogP1.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid
CID 107913268
methyl 3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoate
CID 107913251
2-acetamido-3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]propanoic acid
CID 107913269
2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoic acid
CID 105355513
2-propylsulfinylbutanoic acid
CID 61304744
2-amino-3-(1-methylpiperidin-2-yl)propanoic acid
CID 83668031
2-methyl-3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]propan-1-amine
CID 107914509
2-butyl-1-methylpiperidine;methanesulfonic acid
CID 175583536
4-ethyl-1-[2-(1-methylpiperidin-2-yl)ethyl]piperidine-4-carboxylic acid
CID 63126773
(2R)-2-ethyl-1-methylpiperidine
CID 67552955
sodium 3-(1-methylpiperidin-2-yl)propanoate
CID 172639720
1-[2-(1-methylpiperidin-2-yl)ethyl]piperidine-2-carboxylic acid
CID 43441253

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid?
The IUPAC name of 2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid (CID 107913266) is 2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid.
What is the SMILES notation for 2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid?
The canonical SMILES for 2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid is CCC(C(=O)O)S(=O)CCC1CCCCN1C.
What is the InChIKey of 2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid?
The InChIKey is HUDHMRFGFYRLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-3-11(12(14)15)17(16)9-7-10-6-4-5-8-13(10)2/h10-11H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid?
2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid has a molecular weight of 261.39 g/mol, XLogP of 1.47, 6 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)ethylsulfinyl]butanoic acid is sourced from PubChem (CID 107913266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).