methyl 2-(3-methylpiperidine-1-carbothioyl)sulfanylacetate

C10H17NO2S2 — CID 4962093

IUPACmethyl 2-(3-methylpiperidine-1-carbothioyl)sulfanylacetate
SMILESCOC(=O)CSC(=S)N1CCCC(C)C1
InChIInChI=1S/C10H17NO2S2/c1-8-4-3-5-11(6-8)10(14)15-7-9(12)13-2/h8H,3-7H2,1-2H3
InChIKeyJFIDRESNKYNFSF-UHFFFAOYSA-N
MW247.38 g/mol
LogP1.91
Rot. Bonds2

About methyl 2-(3-methylpiperidine-1-carbothioyl)sulfanylacetate

methyl 2-(3-methylpiperidine-1-carbothioyl)sulfanylacetate (PubChem CID 4962093) has the molecular formula C10H17NO2S2 and a molecular weight of 247.38 g/mol. Its IUPAC name is methyl 2-(3-methylpiperidine-1-carbothioyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(3-methylpiperidine-1-carbothioyl)sulfanylacetate
PubChem CID4962093
Molecular FormulaC10H17NO2S2
Molecular Weight247.38 g/mol
Exact Mass247.07
IUPAC Namemethyl 2-(3-methylpiperidine-1-carbothioyl)sulfanylacetate
SMILESCOC(=O)CSC(=S)N1CCCC(C)C1
InChIInChI=1S/C10H17NO2S2/c1-8-4-3-5-11(6-8)10(14)15-7-9(12)13-2/h8H,3-7H2,1-2H3
InChIKeyJFIDRESNKYNFSF-UHFFFAOYSA-N
XLogP1.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 51.91
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 methyl 2-(3-methylpiperidine-1-carbothioyl)sulfanylacetate?
The IUPAC name of methyl 2-(3-methylpiperidine-1-carbothioyl)sulfanylacetate (CID 4962093) is methyl 2-(3-methylpiperidine-1-carbothioyl)sulfanylacetate.
What is the SMILES notation for methyl 2-(3-methylpiperidine-1-carbothioyl)sulfanylacetate?
The canonical SMILES for methyl 2-(3-methylpiperidine-1-carbothioyl)sulfanylacetate is COC(=O)CSC(=S)N1CCCC(C)C1.
What is the InChIKey of methyl 2-(3-methylpiperidine-1-carbothioyl)sulfanylacetate?
The InChIKey is JFIDRESNKYNFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S2/c1-8-4-3-5-11(6-8)10(14)15-7-9(12)13-2/h8H,3-7H2,1-2H3.
What are the key properties of methyl 2-(3-methylpiperidine-1-carbothioyl)sulfanylacetate?
methyl 2-(3-methylpiperidine-1-carbothioyl)sulfanylacetate has a molecular weight of 247.38 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylpiperidine-1-carbothioyl)sulfanylacetate is sourced from PubChem (CID 4962093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).