O-ethyl [(2R,3S)-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate

C11H14Cl3NO5S2 — CID 57260762

IUPACO-ethyl [(2R,3S)-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)S[C@H]1NC(=O)[C@@H]1C(C)OC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H14Cl3NO5S2/c1-3-18-10(21)22-8-6(7(16)15-8)5(2)20-9(17)19-4-11(12,13)14/h5-6,8H,3-4H2,1-2H3,(H,15,16)/t5?,6-,8+/m0/s1
InChIKeyAJCYQOKRYMNATI-KVWYPCGYSA-N
MW410.73 g/mol
LogP3.03
Rot. Bonds5

About O-ethyl [(2R,3S)-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate

O-ethyl [(2R,3S)-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate (PubChem CID 57260762) has the molecular formula C11H14Cl3NO5S2 and a molecular weight of 410.73 g/mol. Its IUPAC name is O-ethyl [(2R,3S)-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [(2R,3S)-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate
PubChem CID57260762
Molecular FormulaC11H14Cl3NO5S2
Molecular Weight410.73 g/mol
Exact Mass408.94
IUPAC NameO-ethyl [(2R,3S)-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)S[C@H]1NC(=O)[C@@H]1C(C)OC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H14Cl3NO5S2/c1-3-18-10(21)22-8-6(7(16)15-8)5(2)20-9(17)19-4-11(12,13)14/h5-6,8H,3-4H2,1-2H3,(H,15,16)/t5?,6-,8+/m0/s1
InChIKeyAJCYQOKRYMNATI-KVWYPCGYSA-N
XLogP3.03
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
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'}

Analyze O-ethyl [(2R,3S)-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate with MolForge

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Related Compounds

1-[(2R,3R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
CID 88659217
1-(2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate
CID 13120868
[ethyl-[4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfonio]methanedithioate
CID 172827681
[4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate
CID 13491540
O-methyl [(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate
CID 88690615
ethyl [2,2,2-trichloro-1-(2-oxo-4-tritylsulfanylazetidin-3-yl)ethyl] carbonate
CID 139632216
1-[1-[tert-butyl(methyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
CID 172727404
2-[(2R,3R)-2-ethoxycarbothioyloxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
CID 88705159
O-[(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] ethylsulfanylmethanethioate
CID 88690644
(5R,6S)-3-ethoxy-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 70471326
prop-2-enyl (5R,6S)-3-ethoxy-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 56638212
1-cyclopropylethyl ethyl carbonate
CID 173016533

Frequently Asked Questions

What is the IUPAC name of O-ethyl [(2R,3S)-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [(2R,3S)-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate (CID 57260762) is O-ethyl [(2R,3S)-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [(2R,3S)-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [(2R,3S)-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate is CCOC(=S)S[C@H]1NC(=O)[C@@H]1C(C)OC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of O-ethyl [(2R,3S)-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate?
The InChIKey is AJCYQOKRYMNATI-KVWYPCGYSA-N. The full InChI is InChI=1S/C11H14Cl3NO5S2/c1-3-18-10(21)22-8-6(7(16)15-8)5(2)20-9(17)19-4-11(12,13)14/h5-6,8H,3-4H2,1-2H3,(H,15,16)/t5?,6-,8+/m0/s1.
What are the key properties of O-ethyl [(2R,3S)-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate?
O-ethyl [(2R,3S)-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate has a molecular weight of 410.73 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [(2R,3S)-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate is sourced from PubChem (CID 57260762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).