2,2-diethoxyethyl piperidine-1-carbodithioate

C12H23NO2S2 — CID 10956809

IUPAC2,2-diethoxyethyl piperidine-1-carbodithioate
SMILESCCOC(CSC(=S)N1CCCCC1)OCC
InChIInChI=1S/C12H23NO2S2/c1-3-14-11(15-4-2)10-17-12(16)13-8-6-5-7-9-13/h11H,3-10H2,1-2H3
InChIKeyPIKSNIQOJQYLGL-UHFFFAOYSA-N
MW277.45 g/mol
LogP2.89
Rot. Bonds6

About 2,2-diethoxyethyl piperidine-1-carbodithioate

2,2-diethoxyethyl piperidine-1-carbodithioate (PubChem CID 10956809) has the molecular formula C12H23NO2S2 and a molecular weight of 277.45 g/mol. Its IUPAC name is 2,2-diethoxyethyl piperidine-1-carbodithioate.

Molecular Properties

Compound Name2,2-diethoxyethyl piperidine-1-carbodithioate
PubChem CID10956809
Molecular FormulaC12H23NO2S2
Molecular Weight277.45 g/mol
Exact Mass277.12
IUPAC Name2,2-diethoxyethyl piperidine-1-carbodithioate
SMILESCCOC(CSC(=S)N1CCCCC1)OCC
InChIInChI=1S/C12H23NO2S2/c1-3-14-11(15-4-2)10-17-12(16)13-8-6-5-7-9-13/h11H,3-10H2,1-2H3
InChIKeyPIKSNIQOJQYLGL-UHFFFAOYSA-N
XLogP2.89
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxyethyl piperidine-1-carbodithioate?
The IUPAC name of 2,2-diethoxyethyl piperidine-1-carbodithioate (CID 10956809) is 2,2-diethoxyethyl piperidine-1-carbodithioate.
What is the SMILES notation for 2,2-diethoxyethyl piperidine-1-carbodithioate?
The canonical SMILES for 2,2-diethoxyethyl piperidine-1-carbodithioate is CCOC(CSC(=S)N1CCCCC1)OCC.
What is the InChIKey of 2,2-diethoxyethyl piperidine-1-carbodithioate?
The InChIKey is PIKSNIQOJQYLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S2/c1-3-14-11(15-4-2)10-17-12(16)13-8-6-5-7-9-13/h11H,3-10H2,1-2H3.
What are the key properties of 2,2-diethoxyethyl piperidine-1-carbodithioate?
2,2-diethoxyethyl piperidine-1-carbodithioate has a molecular weight of 277.45 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxyethyl piperidine-1-carbodithioate is sourced from PubChem (CID 10956809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).