S-phenyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]ethanethioate

C19H29NO3SSi — CID 13219837

IUPACS-phenyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]ethanethioate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC(=O)Sc1ccccc1
InChIInChI=1S/C19H29NO3SSi/c1-13(23-25(5,6)19(2,3)4)17-15(20-18(17)22)12-16(21)24-14-10-8-7-9-11-14/h7-11,13,15,17H,12H2,1-6H3,(H,20,22)/t13-,15-,17-/m1/s1
InChIKeyJCYMERVZBIHLJE-FRFSOERESA-N
MW379.60 g/mol
LogP4.22
Rot. Bonds6

About S-phenyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]ethanethioate

S-phenyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]ethanethioate (PubChem CID 13219837) has the molecular formula C19H29NO3SSi and a molecular weight of 379.60 g/mol. Its IUPAC name is S-phenyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]ethanethioate.

Molecular Properties

Compound NameS-phenyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]ethanethioate
PubChem CID13219837
Molecular FormulaC19H29NO3SSi
Molecular Weight379.60 g/mol
Exact Mass379.16
IUPAC NameS-phenyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]ethanethioate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC(=O)Sc1ccccc1
InChIInChI=1S/C19H29NO3SSi/c1-13(23-25(5,6)19(2,3)4)17-15(20-18(17)22)12-16(21)24-14-10-8-7-9-11-14/h7-11,13,15,17H,12H2,1-6H3,(H,20,22)/t13-,15-,17-/m1/s1
InChIKeyJCYMERVZBIHLJE-FRFSOERESA-N
XLogP4.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.60
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-phenyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]ethanethioate?
The IUPAC name of S-phenyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]ethanethioate (CID 13219837) is S-phenyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]ethanethioate.
What is the SMILES notation for S-phenyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]ethanethioate?
The canonical SMILES for S-phenyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]ethanethioate is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]ethanethioate?
The InChIKey is JCYMERVZBIHLJE-FRFSOERESA-N. The full InChI is InChI=1S/C19H29NO3SSi/c1-13(23-25(5,6)19(2,3)4)17-15(20-18(17)22)12-16(21)24-14-10-8-7-9-11-14/h7-11,13,15,17H,12H2,1-6H3,(H,20,22)/t13-,15-,17-/m1/s1.
What are the key properties of S-phenyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]ethanethioate?
S-phenyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]ethanethioate has a molecular weight of 379.60 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]ethanethioate is sourced from PubChem (CID 13219837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).