3-(1-methylpiperidin-4-yl)sulfanylpropanoic acid

C9H17NO2S — CID 91177998

IUPAC3-(1-methylpiperidin-4-yl)sulfanylpropanoic acid
SMILESCN1CCC(SCCC(=O)O)CC1
InChIInChI=1S/C9H17NO2S/c1-10-5-2-8(3-6-10)13-7-4-9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKeyGHVXZJGNYKZKPF-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.29
Rot. Bonds4

About 3-(1-methylpiperidin-4-yl)sulfanylpropanoic acid

3-(1-methylpiperidin-4-yl)sulfanylpropanoic acid (PubChem CID 91177998) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 3-(1-methylpiperidin-4-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(1-methylpiperidin-4-yl)sulfanylpropanoic acid
PubChem CID91177998
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name3-(1-methylpiperidin-4-yl)sulfanylpropanoic acid
SMILESCN1CCC(SCCC(=O)O)CC1
InChIInChI=1S/C9H17NO2S/c1-10-5-2-8(3-6-10)13-7-4-9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKeyGHVXZJGNYKZKPF-UHFFFAOYSA-N
XLogP1.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperidin-4-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(1-methylpiperidin-4-yl)sulfanylpropanoic acid (CID 91177998) is 3-(1-methylpiperidin-4-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(1-methylpiperidin-4-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(1-methylpiperidin-4-yl)sulfanylpropanoic acid is CN1CCC(SCCC(=O)O)CC1.
What is the InChIKey of 3-(1-methylpiperidin-4-yl)sulfanylpropanoic acid?
The InChIKey is GHVXZJGNYKZKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-10-5-2-8(3-6-10)13-7-4-9(11)12/h8H,2-7H2,1H3,(H,11,12).
What are the key properties of 3-(1-methylpiperidin-4-yl)sulfanylpropanoic acid?
3-(1-methylpiperidin-4-yl)sulfanylpropanoic acid has a molecular weight of 203.31 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperidin-4-yl)sulfanylpropanoic acid is sourced from PubChem (CID 91177998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).