O-[(2R,3S)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] ethylsulfanylmethanethioate

C11H14Cl3NO5S2 — CID 88754089

IUPACO-[(2R,3S)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] ethylsulfanylmethanethioate
SMILESCCSC(=S)O[C@H]1NC(=O)[C@H]1CCOC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H14Cl3NO5S2/c1-2-22-10(21)20-8-6(7(16)15-8)3-4-18-9(17)19-5-11(12,13)14/h6,8H,2-5H2,1H3,(H,15,16)/t6-,8-/m1/s1
InChIKeyGWPMEFYAEFCKFE-HTRCEHHLSA-N
MW410.73 g/mol
LogP3.03
Rot. Bonds6

About O-[(2R,3S)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] ethylsulfanylmethanethioate

O-[(2R,3S)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] ethylsulfanylmethanethioate (PubChem CID 88754089) has the molecular formula C11H14Cl3NO5S2 and a molecular weight of 410.73 g/mol. Its IUPAC name is O-[(2R,3S)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] ethylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[(2R,3S)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] ethylsulfanylmethanethioate
PubChem CID88754089
Molecular FormulaC11H14Cl3NO5S2
Molecular Weight410.73 g/mol
Exact Mass408.94
IUPAC NameO-[(2R,3S)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] ethylsulfanylmethanethioate
SMILESCCSC(=S)O[C@H]1NC(=O)[C@H]1CCOC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H14Cl3NO5S2/c1-2-22-10(21)20-8-6(7(16)15-8)3-4-18-9(17)19-5-11(12,13)14/h6,8H,2-5H2,1H3,(H,15,16)/t6-,8-/m1/s1
InChIKeyGWPMEFYAEFCKFE-HTRCEHHLSA-N
XLogP3.03
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.73
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[(2R,3S)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] ethylsulfanylmethanethioate?
The IUPAC name of O-[(2R,3S)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] ethylsulfanylmethanethioate (CID 88754089) is O-[(2R,3S)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] ethylsulfanylmethanethioate.
What is the SMILES notation for O-[(2R,3S)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] ethylsulfanylmethanethioate?
The canonical SMILES for O-[(2R,3S)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] ethylsulfanylmethanethioate is CCSC(=S)O[C@H]1NC(=O)[C@H]1CCOC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of O-[(2R,3S)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] ethylsulfanylmethanethioate?
The InChIKey is GWPMEFYAEFCKFE-HTRCEHHLSA-N. The full InChI is InChI=1S/C11H14Cl3NO5S2/c1-2-22-10(21)20-8-6(7(16)15-8)3-4-18-9(17)19-5-11(12,13)14/h6,8H,2-5H2,1H3,(H,15,16)/t6-,8-/m1/s1.
What are the key properties of O-[(2R,3S)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] ethylsulfanylmethanethioate?
O-[(2R,3S)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] ethylsulfanylmethanethioate has a molecular weight of 410.73 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(2R,3S)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] ethylsulfanylmethanethioate is sourced from PubChem (CID 88754089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).