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

C17H28Cl3NO5S3Si — CID 57055657

IUPAC1-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanylcarbothioylsulfanyl]-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
SMILESCC(OC(=O)OCC(Cl)(Cl)Cl)[C@H]1C(=O)N[C@@H]1SC(=S)SCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H28Cl3NO5S3Si/c1-10(26-14(23)24-9-17(18,19)20)11-12(22)21-13(11)29-15(27)28-8-7-25-30(5,6)16(2,3)4/h10-11,13H,7-9H2,1-6H3,(H,21,22)/t10?,11-,13+/m0/s1
InChIKeyFOPKOASGWFTOGT-QMDRTORHSA-N
MW557.06 g/mol
LogP5.74
Rot. Bonds8

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

1-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanylcarbothioylsulfanyl]-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate (PubChem CID 57055657) has the molecular formula C17H28Cl3NO5S3Si and a molecular weight of 557.06 g/mol. Its IUPAC name is 1-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanylcarbothioylsulfanyl]-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate.

Molecular Properties

Compound Name1-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanylcarbothioylsulfanyl]-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
PubChem CID57055657
Molecular FormulaC17H28Cl3NO5S3Si
Molecular Weight557.06 g/mol
Exact Mass555.00
IUPAC Name1-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanylcarbothioylsulfanyl]-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
SMILESCC(OC(=O)OCC(Cl)(Cl)Cl)[C@H]1C(=O)N[C@@H]1SC(=S)SCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H28Cl3NO5S3Si/c1-10(26-14(23)24-9-17(18,19)20)11-12(22)21-13(11)29-15(27)28-8-7-25-30(5,6)16(2,3)4/h10-11,13H,7-9H2,1-6H3,(H,21,22)/t10?,11-,13+/m0/s1
InChIKeyFOPKOASGWFTOGT-QMDRTORHSA-N
XLogP5.74
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.06
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanylcarbothioylsulfanyl]-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
The IUPAC name of 1-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanylcarbothioylsulfanyl]-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate (CID 57055657) is 1-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanylcarbothioylsulfanyl]-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate.
What is the SMILES notation for 1-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanylcarbothioylsulfanyl]-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
The canonical SMILES for 1-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanylcarbothioylsulfanyl]-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate is CC(OC(=O)OCC(Cl)(Cl)Cl)[C@H]1C(=O)N[C@@H]1SC(=S)SCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanylcarbothioylsulfanyl]-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
The InChIKey is FOPKOASGWFTOGT-QMDRTORHSA-N. The full InChI is InChI=1S/C17H28Cl3NO5S3Si/c1-10(26-14(23)24-9-17(18,19)20)11-12(22)21-13(11)29-15(27)28-8-7-25-30(5,6)16(2,3)4/h10-11,13H,7-9H2,1-6H3,(H,21,22)/t10?,11-,13+/m0/s1.
What are the key properties of 1-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanylcarbothioylsulfanyl]-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
1-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanylcarbothioylsulfanyl]-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate has a molecular weight of 557.06 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanylcarbothioylsulfanyl]-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate is sourced from PubChem (CID 57055657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).