(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate

C11H18N2O2S2 — CID 20732710

IUPAC(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC1=NC(C)(C)C(=O)O1
InChIInChI=1S/C11H18N2O2S2/c1-5-13(6-2)10(16)17-7-8-12-11(3,4)9(14)15-8/h5-7H2,1-4H3
InChIKeyHSGKLEZPMGNCLZ-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.08
Rot. Bonds4

About (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate

(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate (PubChem CID 20732710) has the molecular formula C11H18N2O2S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate
PubChem CID20732710
Molecular FormulaC11H18N2O2S2
Molecular Weight274.41 g/mol
Exact Mass274.08
IUPAC Name(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC1=NC(C)(C)C(=O)O1
InChIInChI=1S/C11H18N2O2S2/c1-5-13(6-2)10(16)17-7-8-12-11(3,4)9(14)15-8/h5-7H2,1-4H3
InChIKeyHSGKLEZPMGNCLZ-UHFFFAOYSA-N
XLogP2.08
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate?
The IUPAC name of (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate (CID 20732710) is (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate.
What is the SMILES notation for (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate?
The canonical SMILES for (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC1=NC(C)(C)C(=O)O1.
What is the InChIKey of (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate?
The InChIKey is HSGKLEZPMGNCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S2/c1-5-13(6-2)10(16)17-7-8-12-11(3,4)9(14)15-8/h5-7H2,1-4H3.
What are the key properties of (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate?
(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate has a molecular weight of 274.41 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 20732710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).