1-[(2R,3S)-2-ethoxycarbothioyloxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate

C11H14Cl3NO6S — CID 88705160

IUPAC1-[(2R,3S)-2-ethoxycarbothioyloxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
SMILESCCOC(=S)O[C@H]1NC(=O)[C@H]1C(C)OC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H14Cl3NO6S/c1-3-18-10(22)21-8-6(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-/m1/s1
InChIKeyWYUDGBRECPIOHE-KYVYOHOSSA-N
MW394.66 g/mol
LogP2.31
Rot. Bonds5

About 1-[(2R,3S)-2-ethoxycarbothioyloxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate

1-[(2R,3S)-2-ethoxycarbothioyloxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate (PubChem CID 88705160) has the molecular formula C11H14Cl3NO6S and a molecular weight of 394.66 g/mol. Its IUPAC name is 1-[(2R,3S)-2-ethoxycarbothioyloxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate.

Molecular Properties

Compound Name1-[(2R,3S)-2-ethoxycarbothioyloxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
PubChem CID88705160
Molecular FormulaC11H14Cl3NO6S
Molecular Weight394.66 g/mol
Exact Mass392.96
IUPAC Name1-[(2R,3S)-2-ethoxycarbothioyloxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
SMILESCCOC(=S)O[C@H]1NC(=O)[C@H]1C(C)OC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H14Cl3NO6S/c1-3-18-10(22)21-8-6(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-/m1/s1
InChIKeyWYUDGBRECPIOHE-KYVYOHOSSA-N
XLogP2.31
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.66
LogP ≤ 52.31
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 1-[(2R,3S)-2-ethoxycarbothioyloxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
The IUPAC name of 1-[(2R,3S)-2-ethoxycarbothioyloxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate (CID 88705160) is 1-[(2R,3S)-2-ethoxycarbothioyloxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate.
What is the SMILES notation for 1-[(2R,3S)-2-ethoxycarbothioyloxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
The canonical SMILES for 1-[(2R,3S)-2-ethoxycarbothioyloxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate is CCOC(=S)O[C@H]1NC(=O)[C@H]1C(C)OC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 1-[(2R,3S)-2-ethoxycarbothioyloxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
The InChIKey is WYUDGBRECPIOHE-KYVYOHOSSA-N. The full InChI is InChI=1S/C11H14Cl3NO6S/c1-3-18-10(22)21-8-6(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-/m1/s1.
What are the key properties of 1-[(2R,3S)-2-ethoxycarbothioyloxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
1-[(2R,3S)-2-ethoxycarbothioyloxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate has a molecular weight of 394.66 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-2-ethoxycarbothioyloxy-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate is sourced from PubChem (CID 88705160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).