methyl 4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbodithioate

C12H20N2OS2 — CID 126603009

IUPACmethyl 4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbodithioate
SMILESCSC(=S)N1CCC(CN2CCCC2=O)CC1
InChIInChI=1S/C12H20N2OS2/c1-17-12(16)13-7-4-10(5-8-13)9-14-6-2-3-11(14)15/h10H,2-9H2,1H3
InChIKeyZTUFDBSABYVPTR-UHFFFAOYSA-N
MW272.44 g/mol
LogP1.97
Rot. Bonds2

About methyl 4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbodithioate

methyl 4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbodithioate (PubChem CID 126603009) has the molecular formula C12H20N2OS2 and a molecular weight of 272.44 g/mol. Its IUPAC name is methyl 4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbodithioate.

Molecular Properties

Compound Namemethyl 4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbodithioate
PubChem CID126603009
Molecular FormulaC12H20N2OS2
Molecular Weight272.44 g/mol
Exact Mass272.10
IUPAC Namemethyl 4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbodithioate
SMILESCSC(=S)N1CCC(CN2CCCC2=O)CC1
InChIInChI=1S/C12H20N2OS2/c1-17-12(16)13-7-4-10(5-8-13)9-14-6-2-3-11(14)15/h10H,2-9H2,1H3
InChIKeyZTUFDBSABYVPTR-UHFFFAOYSA-N
XLogP1.97
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbodithioate?
The IUPAC name of methyl 4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbodithioate (CID 126603009) is methyl 4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbodithioate.
What is the SMILES notation for methyl 4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbodithioate?
The canonical SMILES for methyl 4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbodithioate is CSC(=S)N1CCC(CN2CCCC2=O)CC1.
What is the InChIKey of methyl 4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbodithioate?
The InChIKey is ZTUFDBSABYVPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS2/c1-17-12(16)13-7-4-10(5-8-13)9-14-6-2-3-11(14)15/h10H,2-9H2,1H3.
What are the key properties of methyl 4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbodithioate?
methyl 4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbodithioate has a molecular weight of 272.44 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbodithioate is sourced from PubChem (CID 126603009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).