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

C11H15Cl3N2O5S — CID 88756311

IUPAC1-[(2R,3S)-2-(ethylcarbamothioyloxy)-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
SMILESCCNC(=S)O[C@H]1NC(=O)[C@H]1C(C)OC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H15Cl3N2O5S/c1-3-15-9(22)21-8-6(7(17)16-8)5(2)20-10(18)19-4-11(12,13)14/h5-6,8H,3-4H2,1-2H3,(H,15,22)(H,16,17)/t5?,6-,8-/m1/s1
InChIKeyYRZHAEKOWWJXLJ-KYVYOHOSSA-N
MW393.68 g/mol
LogP1.88
Rot. Bonds5

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

1-[(2R,3S)-2-(ethylcarbamothioyloxy)-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate (PubChem CID 88756311) has the molecular formula C11H15Cl3N2O5S and a molecular weight of 393.68 g/mol. Its IUPAC name is 1-[(2R,3S)-2-(ethylcarbamothioyloxy)-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate.

Molecular Properties

Compound Name1-[(2R,3S)-2-(ethylcarbamothioyloxy)-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
PubChem CID88756311
Molecular FormulaC11H15Cl3N2O5S
Molecular Weight393.68 g/mol
Exact Mass391.98
IUPAC Name1-[(2R,3S)-2-(ethylcarbamothioyloxy)-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
SMILESCCNC(=S)O[C@H]1NC(=O)[C@H]1C(C)OC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H15Cl3N2O5S/c1-3-15-9(22)21-8-6(7(17)16-8)5(2)20-10(18)19-4-11(12,13)14/h5-6,8H,3-4H2,1-2H3,(H,15,22)(H,16,17)/t5?,6-,8-/m1/s1
InChIKeyYRZHAEKOWWJXLJ-KYVYOHOSSA-N
XLogP1.88
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.68
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(ethylcarbamothioyloxy)-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
The IUPAC name of 1-[(2R,3S)-2-(ethylcarbamothioyloxy)-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate (CID 88756311) is 1-[(2R,3S)-2-(ethylcarbamothioyloxy)-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate.
What is the SMILES notation for 1-[(2R,3S)-2-(ethylcarbamothioyloxy)-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
The canonical SMILES for 1-[(2R,3S)-2-(ethylcarbamothioyloxy)-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate is CCNC(=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-(ethylcarbamothioyloxy)-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
The InChIKey is YRZHAEKOWWJXLJ-KYVYOHOSSA-N. The full InChI is InChI=1S/C11H15Cl3N2O5S/c1-3-15-9(22)21-8-6(7(17)16-8)5(2)20-10(18)19-4-11(12,13)14/h5-6,8H,3-4H2,1-2H3,(H,15,22)(H,16,17)/t5?,6-,8-/m1/s1.
What are the key properties of 1-[(2R,3S)-2-(ethylcarbamothioyloxy)-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
1-[(2R,3S)-2-(ethylcarbamothioyloxy)-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate has a molecular weight of 393.68 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-2-(ethylcarbamothioyloxy)-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate is sourced from PubChem (CID 88756311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).