2-butyl-2-(2,4-dichlorophenyl)oxirane;hydron;trimethylsulfanium;sulfate

C15H24Cl2O5S2 — CID 173345453

IUPAC2-butyl-2-(2,4-dichlorophenyl)oxirane;hydron;trimethylsulfanium;sulfate
SMILESCCCCC1(c2ccc(Cl)cc2Cl)CO1.C[S+](C)C.O=S(=O)([O-])[O-].[H+]
InChIInChI=1S/C12H14Cl2O.C3H9S.H2O4S/c1-2-3-6-12(8-15-12)10-5-4-9(13)7-11(10)14;1-4(2)3;1-5(2,3)4/h4-5,7H,2-3,6,8H2,1H3;1-3H3;(H2,1,2,3,4)/q;+1;/p-1
InChIKeyMGUIBRVRMUORDU-UHFFFAOYSA-M
MW419.39 g/mol
LogP3.68
Rot. Bonds4

About 2-butyl-2-(2,4-dichlorophenyl)oxirane;hydron;trimethylsulfanium;sulfate

2-butyl-2-(2,4-dichlorophenyl)oxirane;hydron;trimethylsulfanium;sulfate (PubChem CID 173345453) has the molecular formula C15H24Cl2O5S2 and a molecular weight of 419.39 g/mol. Its IUPAC name is 2-butyl-2-(2,4-dichlorophenyl)oxirane;hydron;trimethylsulfanium;sulfate.

Molecular Properties

Compound Name2-butyl-2-(2,4-dichlorophenyl)oxirane;hydron;trimethylsulfanium;sulfate
PubChem CID173345453
Molecular FormulaC15H24Cl2O5S2
Molecular Weight419.39 g/mol
Exact Mass418.04
IUPAC Name2-butyl-2-(2,4-dichlorophenyl)oxirane;hydron;trimethylsulfanium;sulfate
SMILESCCCCC1(c2ccc(Cl)cc2Cl)CO1.C[S+](C)C.O=S(=O)([O-])[O-].[H+]
InChIInChI=1S/C12H14Cl2O.C3H9S.H2O4S/c1-2-3-6-12(8-15-12)10-5-4-9(13)7-11(10)14;1-4(2)3;1-5(2,3)4/h4-5,7H,2-3,6,8H2,1H3;1-3H3;(H2,1,2,3,4)/q;+1;/p-1
InChIKeyMGUIBRVRMUORDU-UHFFFAOYSA-M
XLogP3.68
TPSA92.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-(2,4-dichlorophenyl)oxirane;hydron;trimethylsulfanium;sulfate?
The IUPAC name of 2-butyl-2-(2,4-dichlorophenyl)oxirane;hydron;trimethylsulfanium;sulfate (CID 173345453) is 2-butyl-2-(2,4-dichlorophenyl)oxirane;hydron;trimethylsulfanium;sulfate.
What is the SMILES notation for 2-butyl-2-(2,4-dichlorophenyl)oxirane;hydron;trimethylsulfanium;sulfate?
The canonical SMILES for 2-butyl-2-(2,4-dichlorophenyl)oxirane;hydron;trimethylsulfanium;sulfate is CCCCC1(c2ccc(Cl)cc2Cl)CO1.C[S+](C)C.O=S(=O)([O-])[O-].[H+].
What is the InChIKey of 2-butyl-2-(2,4-dichlorophenyl)oxirane;hydron;trimethylsulfanium;sulfate?
The InChIKey is MGUIBRVRMUORDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14Cl2O.C3H9S.H2O4S/c1-2-3-6-12(8-15-12)10-5-4-9(13)7-11(10)14;1-4(2)3;1-5(2,3)4/h4-5,7H,2-3,6,8H2,1H3;1-3H3;(H2,1,2,3,4)/q;+1;/p-1.
What are the key properties of 2-butyl-2-(2,4-dichlorophenyl)oxirane;hydron;trimethylsulfanium;sulfate?
2-butyl-2-(2,4-dichlorophenyl)oxirane;hydron;trimethylsulfanium;sulfate has a molecular weight of 419.39 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-(2,4-dichlorophenyl)oxirane;hydron;trimethylsulfanium;sulfate is sourced from PubChem (CID 173345453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).