1-[1-[tert-butyl(dimethyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 1,1,2-trichloroethyl carbonate

C16H28Cl3NO4SSi — CID 70431272

IUPAC1-[1-[tert-butyl(dimethyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 1,1,2-trichloroethyl carbonate
SMILESCCSC1C(C(C)OC(=O)OC(Cl)(Cl)CCl)C(=O)N1[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28Cl3NO4SSi/c1-8-25-13-11(10(2)23-14(22)24-16(18,19)9-17)12(21)20(13)26(6,7)15(3,4)5/h10-11,13H,8-9H2,1-7H3
InChIKeyIKVSFNZXPOSGJV-UHFFFAOYSA-N
MW464.92 g/mol
LogP5.44
Rot. Bonds7

About 1-[1-[tert-butyl(dimethyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 1,1,2-trichloroethyl carbonate

1-[1-[tert-butyl(dimethyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 1,1,2-trichloroethyl carbonate (PubChem CID 70431272) has the molecular formula C16H28Cl3NO4SSi and a molecular weight of 464.92 g/mol. Its IUPAC name is 1-[1-[tert-butyl(dimethyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 1,1,2-trichloroethyl carbonate.

Molecular Properties

Compound Name1-[1-[tert-butyl(dimethyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 1,1,2-trichloroethyl carbonate
PubChem CID70431272
Molecular FormulaC16H28Cl3NO4SSi
Molecular Weight464.92 g/mol
Exact Mass463.06
IUPAC Name1-[1-[tert-butyl(dimethyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 1,1,2-trichloroethyl carbonate
SMILESCCSC1C(C(C)OC(=O)OC(Cl)(Cl)CCl)C(=O)N1[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28Cl3NO4SSi/c1-8-25-13-11(10(2)23-14(22)24-16(18,19)9-17)12(21)20(13)26(6,7)15(3,4)5/h10-11,13H,8-9H2,1-7H3
InChIKeyIKVSFNZXPOSGJV-UHFFFAOYSA-N
XLogP5.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.92
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[tert-butyl(dimethyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 1,1,2-trichloroethyl carbonate?
The IUPAC name of 1-[1-[tert-butyl(dimethyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 1,1,2-trichloroethyl carbonate (CID 70431272) is 1-[1-[tert-butyl(dimethyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 1,1,2-trichloroethyl carbonate.
What is the SMILES notation for 1-[1-[tert-butyl(dimethyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 1,1,2-trichloroethyl carbonate?
The canonical SMILES for 1-[1-[tert-butyl(dimethyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 1,1,2-trichloroethyl carbonate is CCSC1C(C(C)OC(=O)OC(Cl)(Cl)CCl)C(=O)N1[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[1-[tert-butyl(dimethyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 1,1,2-trichloroethyl carbonate?
The InChIKey is IKVSFNZXPOSGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28Cl3NO4SSi/c1-8-25-13-11(10(2)23-14(22)24-16(18,19)9-17)12(21)20(13)26(6,7)15(3,4)5/h10-11,13H,8-9H2,1-7H3.
What are the key properties of 1-[1-[tert-butyl(dimethyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 1,1,2-trichloroethyl carbonate?
1-[1-[tert-butyl(dimethyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 1,1,2-trichloroethyl carbonate has a molecular weight of 464.92 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[tert-butyl(dimethyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 1,1,2-trichloroethyl carbonate is sourced from PubChem (CID 70431272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).