1-(2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate

C11H14Cl3NO4S3 — CID 13120868

IUPAC1-(2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate
SMILESCCSC(=S)SC1NC(=O)C1C(C)OC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H14Cl3NO4S3/c1-3-21-10(20)22-8-6(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)
InChIKeyBYNCJUAQLFUBLA-UHFFFAOYSA-N
MW426.80 g/mol
LogP3.74
Rot. Bonds5

About 1-(2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate

1-(2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate (PubChem CID 13120868) has the molecular formula C11H14Cl3NO4S3 and a molecular weight of 426.80 g/mol. Its IUPAC name is 1-(2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate.

Molecular Properties

Compound Name1-(2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate
PubChem CID13120868
Molecular FormulaC11H14Cl3NO4S3
Molecular Weight426.80 g/mol
Exact Mass424.92
IUPAC Name1-(2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate
SMILESCCSC(=S)SC1NC(=O)C1C(C)OC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H14Cl3NO4S3/c1-3-21-10(20)22-8-6(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)
InChIKeyBYNCJUAQLFUBLA-UHFFFAOYSA-N
XLogP3.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.80
LogP ≤ 53.74
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-(2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate?
The IUPAC name of 1-(2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate (CID 13120868) is 1-(2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate.
What is the SMILES notation for 1-(2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate?
The canonical SMILES for 1-(2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate is CCSC(=S)SC1NC(=O)C1C(C)OC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 1-(2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate?
The InChIKey is BYNCJUAQLFUBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl3NO4S3/c1-3-21-10(20)22-8-6(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).
What are the key properties of 1-(2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate?
1-(2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate has a molecular weight of 426.80 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate is sourced from PubChem (CID 13120868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).