2-[(3S)-3-methylpiperidine-1-carbothioyl]sulfanylacetate

C9H14NO2S2- — CID 2560492

IUPAC2-[(3S)-3-methylpiperidine-1-carbothioyl]sulfanylacetate
SMILESC[C@H]1CCCN(C(=S)SCC(=O)[O-])C1
InChIInChI=1S/C9H15NO2S2/c1-7-3-2-4-10(5-7)9(13)14-6-8(11)12/h7H,2-6H2,1H3,(H,11,12)/p-1/t7-/m0/s1
InChIKeyMVHAGEYWNWUNDP-ZETCQYMHSA-M
MW232.35 g/mol
LogP0.49
Rot. Bonds2

About 2-[(3S)-3-methylpiperidine-1-carbothioyl]sulfanylacetate

2-[(3S)-3-methylpiperidine-1-carbothioyl]sulfanylacetate (PubChem CID 2560492) has the molecular formula C9H14NO2S2- and a molecular weight of 232.35 g/mol. Its IUPAC name is 2-[(3S)-3-methylpiperidine-1-carbothioyl]sulfanylacetate.

Molecular Properties

Compound Name2-[(3S)-3-methylpiperidine-1-carbothioyl]sulfanylacetate
PubChem CID2560492
Molecular FormulaC9H14NO2S2-
Molecular Weight232.35 g/mol
Exact Mass232.05
IUPAC Name2-[(3S)-3-methylpiperidine-1-carbothioyl]sulfanylacetate
SMILESC[C@H]1CCCN(C(=S)SCC(=O)[O-])C1
InChIInChI=1S/C9H15NO2S2/c1-7-3-2-4-10(5-7)9(13)14-6-8(11)12/h7H,2-6H2,1H3,(H,11,12)/p-1/t7-/m0/s1
InChIKeyMVHAGEYWNWUNDP-ZETCQYMHSA-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-[(3S)-3-methylpiperidine-1-carbothioyl]sulfanylacetate?
The IUPAC name of 2-[(3S)-3-methylpiperidine-1-carbothioyl]sulfanylacetate (CID 2560492) is 2-[(3S)-3-methylpiperidine-1-carbothioyl]sulfanylacetate.
What is the SMILES notation for 2-[(3S)-3-methylpiperidine-1-carbothioyl]sulfanylacetate?
The canonical SMILES for 2-[(3S)-3-methylpiperidine-1-carbothioyl]sulfanylacetate is C[C@H]1CCCN(C(=S)SCC(=O)[O-])C1.
What is the InChIKey of 2-[(3S)-3-methylpiperidine-1-carbothioyl]sulfanylacetate?
The InChIKey is MVHAGEYWNWUNDP-ZETCQYMHSA-M. The full InChI is InChI=1S/C9H15NO2S2/c1-7-3-2-4-10(5-7)9(13)14-6-8(11)12/h7H,2-6H2,1H3,(H,11,12)/p-1/t7-/m0/s1.
What are the key properties of 2-[(3S)-3-methylpiperidine-1-carbothioyl]sulfanylacetate?
2-[(3S)-3-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-[(3S)-3-methylpiperidine-1-carbothioyl]sulfanylacetate is sourced from PubChem (CID 2560492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).