2-methyl-2-piperidin-4-ylsulfanylpropanoic acid

C9H17NO2S — CID 82181281

IUPAC2-methyl-2-piperidin-4-ylsulfanylpropanoic acid
SMILESCC(C)(SC1CCNCC1)C(=O)O
InChIInChI=1S/C9H17NO2S/c1-9(2,8(11)12)13-7-3-5-10-6-4-7/h7,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyBQJJXQBNNYENDL-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.33
Rot. Bonds3

About 2-methyl-2-piperidin-4-ylsulfanylpropanoic acid

2-methyl-2-piperidin-4-ylsulfanylpropanoic acid (PubChem CID 82181281) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-methyl-2-piperidin-4-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-piperidin-4-ylsulfanylpropanoic acid
PubChem CID82181281
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name2-methyl-2-piperidin-4-ylsulfanylpropanoic acid
SMILESCC(C)(SC1CCNCC1)C(=O)O
InChIInChI=1S/C9H17NO2S/c1-9(2,8(11)12)13-7-3-5-10-6-4-7/h7,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyBQJJXQBNNYENDL-UHFFFAOYSA-N
XLogP1.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-piperidin-4-ylsulfanylpropan-2-one
CID 19936634
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-2-methylpropanoic acid
CID 81230785
2-(2-hydroxycyclopentyl)sulfanyl-2-methylpropanoic acid
CID 81223181
2-(2-bicyclo[2.2.1]heptanylsulfanyl)-2-methylpropanoic acid
CID 130494260
2-methyl-2-pyrrolidin-3-ylpropanoic acid
CID 82652022
N-tert-butyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]acetamide
CID 114626598
2-cyclohexylsulfanyl-2-cyclopropylpropanoic acid
CID 114990643
(3R)-3-tert-butylsulfanylpyrrolidine;hydrochloride
CID 67294223
2-[tert-butyl(piperidine-4-carbonyl)amino]acetic acid
CID 79269576
tert-butyl piperidin-4-yl carbonate
CID 22078382
N-(5-hydroxy-2,2-dimethylpentyl)-2-piperidin-4-ylsulfanylacetamide
CID 106148182
acetic acid;piperidin-4-amine
CID 172796704

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-piperidin-4-ylsulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-piperidin-4-ylsulfanylpropanoic acid (CID 82181281) is 2-methyl-2-piperidin-4-ylsulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-piperidin-4-ylsulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-piperidin-4-ylsulfanylpropanoic acid is CC(C)(SC1CCNCC1)C(=O)O.
What is the InChIKey of 2-methyl-2-piperidin-4-ylsulfanylpropanoic acid?
The InChIKey is BQJJXQBNNYENDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-9(2,8(11)12)13-7-3-5-10-6-4-7/h7,10H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-methyl-2-piperidin-4-ylsulfanylpropanoic acid?
2-methyl-2-piperidin-4-ylsulfanylpropanoic acid has a molecular weight of 203.31 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-piperidin-4-ylsulfanylpropanoic acid is sourced from PubChem (CID 82181281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).