[ethyl-[4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfonio]methanedithioate

C11H14Cl3NO4S3 — CID 172827681

IUPAC[ethyl-[4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfonio]methanedithioate
SMILESCC[S+](C(=S)[S-])C1NC(=O)C1C(C)OC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H14Cl3NO4S3/c1-3-22(10(20)21)8-6(7(16)15-8)5(2)19-9(17)18-4-11(12,13)14/h5-6,8H,3-4H2,1-2H3,(H-,15,16,20,21)
InChIKeyVCBMZXFZHWHGRM-UHFFFAOYSA-N
MW426.80 g/mol
LogP2.44
Rot. Bonds5

About [ethyl-[4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfonio]methanedithioate

[ethyl-[4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfonio]methanedithioate (PubChem CID 172827681) has the molecular formula C11H14Cl3NO4S3 and a molecular weight of 426.80 g/mol. Its IUPAC name is [ethyl-[4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfonio]methanedithioate.

Molecular Properties

Compound Name[ethyl-[4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfonio]methanedithioate
PubChem CID172827681
Molecular FormulaC11H14Cl3NO4S3
Molecular Weight426.80 g/mol
Exact Mass424.92
IUPAC Name[ethyl-[4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfonio]methanedithioate
SMILESCC[S+](C(=S)[S-])C1NC(=O)C1C(C)OC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H14Cl3NO4S3/c1-3-22(10(20)21)8-6(7(16)15-8)5(2)19-9(17)18-4-11(12,13)14/h5-6,8H,3-4H2,1-2H3,(H-,15,16,20,21)
InChIKeyVCBMZXFZHWHGRM-UHFFFAOYSA-N
XLogP2.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.80
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [ethyl-[4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfonio]methanedithioate?
The IUPAC name of [ethyl-[4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfonio]methanedithioate (CID 172827681) is [ethyl-[4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfonio]methanedithioate.
What is the SMILES notation for [ethyl-[4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfonio]methanedithioate?
The canonical SMILES for [ethyl-[4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfonio]methanedithioate is CC[S+](C(=S)[S-])C1NC(=O)C1C(C)OC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of [ethyl-[4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfonio]methanedithioate?
The InChIKey is VCBMZXFZHWHGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl3NO4S3/c1-3-22(10(20)21)8-6(7(16)15-8)5(2)19-9(17)18-4-11(12,13)14/h5-6,8H,3-4H2,1-2H3,(H-,15,16,20,21).
What are the key properties of [ethyl-[4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfonio]methanedithioate?
[ethyl-[4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfonio]methanedithioate has a molecular weight of 426.80 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl-[4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfonio]methanedithioate is sourced from PubChem (CID 172827681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).