(2S)-2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanoate

C10H16NO2S2- — CID 9484307

IUPAC(2S)-2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanoate
SMILESCC1CCN(C(=S)S[C@@H](C)C(=O)[O-])CC1
InChIInChI=1S/C10H17NO2S2/c1-7-3-5-11(6-4-7)10(14)15-8(2)9(12)13/h7-8H,3-6H2,1-2H3,(H,12,13)/p-1/t8-/m0/s1
InChIKeyVFDDDYLWPSUPDT-QMMMGPOBSA-M
MW246.38 g/mol
LogP0.87
Rot. Bonds2

About (2S)-2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanoate

(2S)-2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanoate (PubChem CID 9484307) has the molecular formula C10H16NO2S2- and a molecular weight of 246.38 g/mol. Its IUPAC name is (2S)-2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanoate.

Molecular Properties

Compound Name(2S)-2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanoate
PubChem CID9484307
Molecular FormulaC10H16NO2S2-
Molecular Weight246.38 g/mol
Exact Mass246.06
IUPAC Name(2S)-2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanoate
SMILESCC1CCN(C(=S)S[C@@H](C)C(=O)[O-])CC1
InChIInChI=1S/C10H17NO2S2/c1-7-3-5-11(6-4-7)10(14)15-8(2)9(12)13/h7-8H,3-6H2,1-2H3,(H,12,13)/p-1/t8-/m0/s1
InChIKeyVFDDDYLWPSUPDT-QMMMGPOBSA-M
XLogP0.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.87
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 (2S)-2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanoate?
The IUPAC name of (2S)-2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanoate (CID 9484307) is (2S)-2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanoate.
What is the SMILES notation for (2S)-2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanoate?
The canonical SMILES for (2S)-2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanoate is CC1CCN(C(=S)S[C@@H](C)C(=O)[O-])CC1.
What is the InChIKey of (2S)-2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanoate?
The InChIKey is VFDDDYLWPSUPDT-QMMMGPOBSA-M. The full InChI is InChI=1S/C10H17NO2S2/c1-7-3-5-11(6-4-7)10(14)15-8(2)9(12)13/h7-8H,3-6H2,1-2H3,(H,12,13)/p-1/t8-/m0/s1.
What are the key properties of (2S)-2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanoate?
(2S)-2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanoate has a molecular weight of 246.38 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanoate is sourced from PubChem (CID 9484307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).