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

C22H36ClN4NaO4S4 — CID 160963772

IUPACsodium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;N,N-diethylcarbamodithioate;(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate
SMILESCC1(C)N=C(CCl)OC1=O.CCN(CC)C(=S)SCC1=NC(C)(C)C(=O)O1.CCN(CC)C(=S)[S-].[Na+]
InChIInChI=1S/C11H18N2O2S2.C6H8ClNO2.C5H11NS2.Na/c1-5-13(6-2)10(16)17-7-8-12-11(3,4)9(14)15-8;1-6(2)5(9)10-4(3-7)8-6;1-3-6(4-2)5(7)8;/h5-7H2,1-4H3;3H2,1-2H3;3-4H2,1-2H3,(H,7,8);/q;;;+1/p-1
InChIKeyKQCHLDNODFFZLZ-UHFFFAOYSA-M
MW607.27 g/mol
LogP1.20
Rot. Bonds7

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

sodium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;N,N-diethylcarbamodithioate;(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate (PubChem CID 160963772) has the molecular formula C22H36ClN4NaO4S4 and a molecular weight of 607.27 g/mol. Its IUPAC name is sodium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;N,N-diethylcarbamodithioate;(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Namesodium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;N,N-diethylcarbamodithioate;(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate
PubChem CID160963772
Molecular FormulaC22H36ClN4NaO4S4
Molecular Weight607.27 g/mol
Exact Mass606.12
IUPAC Namesodium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;N,N-diethylcarbamodithioate;(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate
SMILESCC1(C)N=C(CCl)OC1=O.CCN(CC)C(=S)SCC1=NC(C)(C)C(=O)O1.CCN(CC)C(=S)[S-].[Na+]
InChIInChI=1S/C11H18N2O2S2.C6H8ClNO2.C5H11NS2.Na/c1-5-13(6-2)10(16)17-7-8-12-11(3,4)9(14)15-8;1-6(2)5(9)10-4(3-7)8-6;1-3-6(4-2)5(7)8;/h5-7H2,1-4H3;3H2,1-2H3;3-4H2,1-2H3,(H,7,8);/q;;;+1/p-1
InChIKeyKQCHLDNODFFZLZ-UHFFFAOYSA-M
XLogP1.20
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.27
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze sodium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;N,N-diethylcarbamodithioate;(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;N,N-diethylcarbamodithioate;(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate?
The IUPAC name of sodium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;N,N-diethylcarbamodithioate;(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate (CID 160963772) is sodium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;N,N-diethylcarbamodithioate;(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate.
What is the SMILES notation for sodium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;N,N-diethylcarbamodithioate;(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate?
The canonical SMILES for sodium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;N,N-diethylcarbamodithioate;(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate is CC1(C)N=C(CCl)OC1=O.CCN(CC)C(=S)SCC1=NC(C)(C)C(=O)O1.CCN(CC)C(=S)[S-].[Na+].
What is the InChIKey of sodium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;N,N-diethylcarbamodithioate;(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate?
The InChIKey is KQCHLDNODFFZLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N2O2S2.C6H8ClNO2.C5H11NS2.Na/c1-5-13(6-2)10(16)17-7-8-12-11(3,4)9(14)15-8;1-6(2)5(9)10-4(3-7)8-6;1-3-6(4-2)5(7)8;/h5-7H2,1-4H3;3H2,1-2H3;3-4H2,1-2H3,(H,7,8);/q;;;+1/p-1.
What are the key properties of sodium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;N,N-diethylcarbamodithioate;(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate?
sodium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;N,N-diethylcarbamodithioate;(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate has a molecular weight of 607.27 g/mol, XLogP of 1.20, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;N,N-diethylcarbamodithioate;(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 160963772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).