2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate

C9H14NO2S2- — CID 2560524

IUPAC2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
SMILESCC1CCN(C(=S)SCC(=O)[O-])CC1
InChIInChI=1S/C9H15NO2S2/c1-7-2-4-10(5-3-7)9(13)14-6-8(11)12/h7H,2-6H2,1H3,(H,11,12)/p-1
InChIKeyFYAKCSHLBGKNDW-UHFFFAOYSA-M
MW232.35 g/mol
LogP0.49
Rot. Bonds2

About 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate

2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate (PubChem CID 2560524) has the molecular formula C9H14NO2S2- and a molecular weight of 232.35 g/mol. Its IUPAC name is 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate.

Molecular Properties

Compound Name2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
PubChem CID2560524
Molecular FormulaC9H14NO2S2-
Molecular Weight232.35 g/mol
Exact Mass232.05
IUPAC Name2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
SMILESCC1CCN(C(=S)SCC(=O)[O-])CC1
InChIInChI=1S/C9H15NO2S2/c1-7-2-4-10(5-3-7)9(13)14-6-8(11)12/h7H,2-6H2,1H3,(H,11,12)/p-1
InChIKeyFYAKCSHLBGKNDW-UHFFFAOYSA-M
XLogP0.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The IUPAC name of 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate (CID 2560524) is 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate.
What is the SMILES notation for 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The canonical SMILES for 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate is CC1CCN(C(=S)SCC(=O)[O-])CC1.
What is the InChIKey of 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The InChIKey is FYAKCSHLBGKNDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H15NO2S2/c1-7-2-4-10(5-3-7)9(13)14-6-8(11)12/h7H,2-6H2,1H3,(H,11,12)/p-1.
What are the key properties of 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate has a molecular weight of 232.35 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate is sourced from PubChem (CID 2560524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).