(1-methylpiperidin-4-yl) 2-sulfanylpropanoate

C9H17NO2S — CID 107018228

IUPAC(1-methylpiperidin-4-yl) 2-sulfanylpropanoate
SMILESCC(S)C(=O)OC1CCN(C)CC1
InChIInChI=1S/C9H17NO2S/c1-7(13)9(11)12-8-3-5-10(2)6-4-8/h7-8,13H,3-6H2,1-2H3
InChIKeyRIYHFLHWPXCEHF-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.94
Rot. Bonds2

About (1-methylpiperidin-4-yl) 2-sulfanylpropanoate

(1-methylpiperidin-4-yl) 2-sulfanylpropanoate (PubChem CID 107018228) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 2-sulfanylpropanoate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 2-sulfanylpropanoate
PubChem CID107018228
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name(1-methylpiperidin-4-yl) 2-sulfanylpropanoate
SMILESCC(S)C(=O)OC1CCN(C)CC1
InChIInChI=1S/C9H17NO2S/c1-7(13)9(11)12-8-3-5-10(2)6-4-8/h7-8,13H,3-6H2,1-2H3
InChIKeyRIYHFLHWPXCEHF-UHFFFAOYSA-N
XLogP0.94
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) 2-sulfanylpropanoate?
The IUPAC name of (1-methylpiperidin-4-yl) 2-sulfanylpropanoate (CID 107018228) is (1-methylpiperidin-4-yl) 2-sulfanylpropanoate.
What is the SMILES notation for (1-methylpiperidin-4-yl) 2-sulfanylpropanoate?
The canonical SMILES for (1-methylpiperidin-4-yl) 2-sulfanylpropanoate is CC(S)C(=O)OC1CCN(C)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) 2-sulfanylpropanoate?
The InChIKey is RIYHFLHWPXCEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-7(13)9(11)12-8-3-5-10(2)6-4-8/h7-8,13H,3-6H2,1-2H3.
What are the key properties of (1-methylpiperidin-4-yl) 2-sulfanylpropanoate?
(1-methylpiperidin-4-yl) 2-sulfanylpropanoate has a molecular weight of 203.31 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 2-sulfanylpropanoate is sourced from PubChem (CID 107018228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).