(1R,2R)-N,N-diethyl-1-oxo-1,3-dithiolane-2-carboxamide

C8H15NO2S2 — CID 134994152

IUPAC(1R,2R)-N,N-diethyl-1-oxo-1,3-dithiolane-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1SCC[S@]1=O
InChIInChI=1S/C8H15NO2S2/c1-3-9(4-2)7(10)8-12-5-6-13(8)11/h8H,3-6H2,1-2H3/t8-,13-/m1/s1
InChIKeyHIVJOISYDCLGTP-AMIZOPFISA-N
MW221.35 g/mol
LogP0.68
Rot. Bonds3

About (1R,2R)-N,N-diethyl-1-oxo-1,3-dithiolane-2-carboxamide

(1R,2R)-N,N-diethyl-1-oxo-1,3-dithiolane-2-carboxamide (PubChem CID 134994152) has the molecular formula C8H15NO2S2 and a molecular weight of 221.35 g/mol. Its IUPAC name is (1R,2R)-N,N-diethyl-1-oxo-1,3-dithiolane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R)-N,N-diethyl-1-oxo-1,3-dithiolane-2-carboxamide
PubChem CID134994152
Molecular FormulaC8H15NO2S2
Molecular Weight221.35 g/mol
Exact Mass221.05
IUPAC Name(1R,2R)-N,N-diethyl-1-oxo-1,3-dithiolane-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1SCC[S@]1=O
InChIInChI=1S/C8H15NO2S2/c1-3-9(4-2)7(10)8-12-5-6-13(8)11/h8H,3-6H2,1-2H3/t8-,13-/m1/s1
InChIKeyHIVJOISYDCLGTP-AMIZOPFISA-N
XLogP0.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-N,N-diethyl-1-oxo-1,3-dithiolane-2-carboxamide?
The IUPAC name of (1R,2R)-N,N-diethyl-1-oxo-1,3-dithiolane-2-carboxamide (CID 134994152) is (1R,2R)-N,N-diethyl-1-oxo-1,3-dithiolane-2-carboxamide.
What is the SMILES notation for (1R,2R)-N,N-diethyl-1-oxo-1,3-dithiolane-2-carboxamide?
The canonical SMILES for (1R,2R)-N,N-diethyl-1-oxo-1,3-dithiolane-2-carboxamide is CCN(CC)C(=O)[C@@H]1SCC[S@]1=O.
What is the InChIKey of (1R,2R)-N,N-diethyl-1-oxo-1,3-dithiolane-2-carboxamide?
The InChIKey is HIVJOISYDCLGTP-AMIZOPFISA-N. The full InChI is InChI=1S/C8H15NO2S2/c1-3-9(4-2)7(10)8-12-5-6-13(8)11/h8H,3-6H2,1-2H3/t8-,13-/m1/s1.
What are the key properties of (1R,2R)-N,N-diethyl-1-oxo-1,3-dithiolane-2-carboxamide?
(1R,2R)-N,N-diethyl-1-oxo-1,3-dithiolane-2-carboxamide has a molecular weight of 221.35 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-N,N-diethyl-1-oxo-1,3-dithiolane-2-carboxamide is sourced from PubChem (CID 134994152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).