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

C14H27NO4SSi — CID 11142198

IUPACS-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 2-methoxyethanethioate
SMILESCOCC(=O)S[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H27NO4SSi/c1-9(19-21(6,7)14(2,3)4)11-12(17)15-13(11)20-10(16)8-18-5/h9,11,13H,8H2,1-7H3,(H,15,17)/t9-,11+,13-/m1/s1
InChIKeyVBDQCFFPOAFFEU-SUZMYJTESA-N
MW333.53 g/mol
LogP2.38
Rot. Bonds6

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

S-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 2-methoxyethanethioate (PubChem CID 11142198) has the molecular formula C14H27NO4SSi and a molecular weight of 333.53 g/mol. Its IUPAC name is S-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 2-methoxyethanethioate.

Molecular Properties

Compound NameS-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 2-methoxyethanethioate
PubChem CID11142198
Molecular FormulaC14H27NO4SSi
Molecular Weight333.53 g/mol
Exact Mass333.14
IUPAC NameS-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 2-methoxyethanethioate
SMILESCOCC(=O)S[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H27NO4SSi/c1-9(19-21(6,7)14(2,3)4)11-12(17)15-13(11)20-10(16)8-18-5/h9,11,13H,8H2,1-7H3,(H,15,17)/t9-,11+,13-/m1/s1
InChIKeyVBDQCFFPOAFFEU-SUZMYJTESA-N
XLogP2.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.53
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 2-methoxyethanethioate?
The IUPAC name of S-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 2-methoxyethanethioate (CID 11142198) is S-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 2-methoxyethanethioate.
What is the SMILES notation for S-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 2-methoxyethanethioate?
The canonical SMILES for S-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 2-methoxyethanethioate is COCC(=O)S[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of S-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 2-methoxyethanethioate?
The InChIKey is VBDQCFFPOAFFEU-SUZMYJTESA-N. The full InChI is InChI=1S/C14H27NO4SSi/c1-9(19-21(6,7)14(2,3)4)11-12(17)15-13(11)20-10(16)8-18-5/h9,11,13H,8H2,1-7H3,(H,15,17)/t9-,11+,13-/m1/s1.
What are the key properties of S-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 2-methoxyethanethioate?
S-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 2-methoxyethanethioate has a molecular weight of 333.53 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 2-methoxyethanethioate is sourced from PubChem (CID 11142198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).