potassium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;ethoxymethanedithioate;O-ethyl (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioate

C18H25ClKN2O6S4+ — CID 161322525

IUPACpotassium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;ethoxymethanedithioate;O-ethyl (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioate
SMILESCC1(C)N=C(CCl)OC1=O.CCOC(=S)SCC1=NC(C)(C)C(=O)O1.[CH2+]COC(=S)[S-].[K+]
InChIInChI=1S/C9H13NO3S2.C6H8ClNO2.C3H4OS2.K/c1-4-12-8(14)15-5-6-10-9(2,3)7(11)13-6;1-6(2)5(9)10-4(3-7)8-6;1-2-4-3(5)6;/h4-5H2,1-3H3;3H2,1-2H3;1-2H2;/q;;;+1
InChIKeyHNFRSYOJFZAQSU-UHFFFAOYSA-N
MW568.23 g/mol
LogP0.41
Rot. Bonds5

About potassium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;ethoxymethanedithioate;O-ethyl (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioate

potassium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;ethoxymethanedithioate;O-ethyl (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioate (PubChem CID 161322525) has the molecular formula C18H25ClKN2O6S4+ and a molecular weight of 568.23 g/mol. Its IUPAC name is potassium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;ethoxymethanedithioate;O-ethyl (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioate.

Molecular Properties

Compound Namepotassium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;ethoxymethanedithioate;O-ethyl (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioate
PubChem CID161322525
Molecular FormulaC18H25ClKN2O6S4+
Molecular Weight568.23 g/mol
Exact Mass566.99
IUPAC Namepotassium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;ethoxymethanedithioate;O-ethyl (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioate
SMILESCC1(C)N=C(CCl)OC1=O.CCOC(=S)SCC1=NC(C)(C)C(=O)O1.[CH2+]COC(=S)[S-].[K+]
InChIInChI=1S/C9H13NO3S2.C6H8ClNO2.C3H4OS2.K/c1-4-12-8(14)15-5-6-10-9(2,3)7(11)13-6;1-6(2)5(9)10-4(3-7)8-6;1-2-4-3(5)6;/h4-5H2,1-3H3;3H2,1-2H3;1-2H2;/q;;;+1
InChIKeyHNFRSYOJFZAQSU-UHFFFAOYSA-N
XLogP0.41
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.23
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze potassium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;ethoxymethanedithioate;O-ethyl (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;ethoxymethanedithioate;O-ethyl (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioate?
The IUPAC name of potassium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;ethoxymethanedithioate;O-ethyl (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioate (CID 161322525) is potassium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;ethoxymethanedithioate;O-ethyl (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioate.
What is the SMILES notation for potassium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;ethoxymethanedithioate;O-ethyl (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioate?
The canonical SMILES for potassium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;ethoxymethanedithioate;O-ethyl (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioate is CC1(C)N=C(CCl)OC1=O.CCOC(=S)SCC1=NC(C)(C)C(=O)O1.[CH2+]COC(=S)[S-].[K+].
What is the InChIKey of potassium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;ethoxymethanedithioate;O-ethyl (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioate?
The InChIKey is HNFRSYOJFZAQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S2.C6H8ClNO2.C3H4OS2.K/c1-4-12-8(14)15-5-6-10-9(2,3)7(11)13-6;1-6(2)5(9)10-4(3-7)8-6;1-2-4-3(5)6;/h4-5H2,1-3H3;3H2,1-2H3;1-2H2;/q;;;+1.
What are the key properties of potassium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;ethoxymethanedithioate;O-ethyl (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioate?
potassium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;ethoxymethanedithioate;O-ethyl (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioate has a molecular weight of 568.23 g/mol, XLogP of 0.41, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;ethoxymethanedithioate;O-ethyl (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioate is sourced from PubChem (CID 161322525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).