2-methyl-2-(piperidin-1-ylmethylsulfanyl)propanoic acid

C10H19NO2S — CID 3021749

IUPAC2-methyl-2-(piperidin-1-ylmethylsulfanyl)propanoic acid
SMILESCC(C)(SCN1CCCCC1)C(=O)O
InChIInChI=1S/C10H19NO2S/c1-10(2,9(12)13)14-8-11-6-4-3-5-7-11/h3-8H2,1-2H3,(H,12,13)
InChIKeyNEHWDLUEJCEYRF-UHFFFAOYSA-N
MW217.33 g/mol
LogP2.03
Rot. Bonds4

About 2-methyl-2-(piperidin-1-ylmethylsulfanyl)propanoic acid

2-methyl-2-(piperidin-1-ylmethylsulfanyl)propanoic acid (PubChem CID 3021749) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 2-methyl-2-(piperidin-1-ylmethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(piperidin-1-ylmethylsulfanyl)propanoic acid
PubChem CID3021749
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name2-methyl-2-(piperidin-1-ylmethylsulfanyl)propanoic acid
SMILESCC(C)(SCN1CCCCC1)C(=O)O
InChIInChI=1S/C10H19NO2S/c1-10(2,9(12)13)14-8-11-6-4-3-5-7-11/h3-8H2,1-2H3,(H,12,13)
InChIKeyNEHWDLUEJCEYRF-UHFFFAOYSA-N
XLogP2.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(piperidin-1-ylmethylsulfanyl)propanoic acid?
The IUPAC name of 2-methyl-2-(piperidin-1-ylmethylsulfanyl)propanoic acid (CID 3021749) is 2-methyl-2-(piperidin-1-ylmethylsulfanyl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(piperidin-1-ylmethylsulfanyl)propanoic acid?
The canonical SMILES for 2-methyl-2-(piperidin-1-ylmethylsulfanyl)propanoic acid is CC(C)(SCN1CCCCC1)C(=O)O.
What is the InChIKey of 2-methyl-2-(piperidin-1-ylmethylsulfanyl)propanoic acid?
The InChIKey is NEHWDLUEJCEYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-10(2,9(12)13)14-8-11-6-4-3-5-7-11/h3-8H2,1-2H3,(H,12,13).
What are the key properties of 2-methyl-2-(piperidin-1-ylmethylsulfanyl)propanoic acid?
2-methyl-2-(piperidin-1-ylmethylsulfanyl)propanoic acid has a molecular weight of 217.33 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(piperidin-1-ylmethylsulfanyl)propanoic acid is sourced from PubChem (CID 3021749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).