O-ethyl [(2R,3S)-1-acetyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfanylmethanethioate

C16H29NO4S2Si — CID 102260634

IUPACO-ethyl [(2R,3S)-1-acetyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)S[C@@H]1[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1C(C)=O
InChIInChI=1S/C16H29NO4S2Si/c1-9-20-15(22)23-14-12(13(19)17(14)11(3)18)10(2)21-24(7,8)16(4,5)6/h10,12,14H,9H2,1-8H3/t10-,12+,14-/m1/s1
InChIKeyIJRLNWWEKNRYNO-SCDSUCTJSA-N
MW391.63 g/mol
LogP3.78
Rot. Bonds5

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

O-ethyl [(2R,3S)-1-acetyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfanylmethanethioate (PubChem CID 102260634) has the molecular formula C16H29NO4S2Si and a molecular weight of 391.63 g/mol. Its IUPAC name is O-ethyl [(2R,3S)-1-acetyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [(2R,3S)-1-acetyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfanylmethanethioate
PubChem CID102260634
Molecular FormulaC16H29NO4S2Si
Molecular Weight391.63 g/mol
Exact Mass391.13
IUPAC NameO-ethyl [(2R,3S)-1-acetyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)S[C@@H]1[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1C(C)=O
InChIInChI=1S/C16H29NO4S2Si/c1-9-20-15(22)23-14-12(13(19)17(14)11(3)18)10(2)21-24(7,8)16(4,5)6/h10,12,14H,9H2,1-8H3/t10-,12+,14-/m1/s1
InChIKeyIJRLNWWEKNRYNO-SCDSUCTJSA-N
XLogP3.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.63
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 44598755
(4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-oxoacetate
CID 13476338
2-trimethylsilylethyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(pyridine-4-carbonylsulfanyl)azetidin-1-yl]-2-oxoacetate
CID 10951633
2-chloroprop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-oxothiolane-3-carbothioyl)sulfanylazetidin-1-yl]-2-oxoacetate
CID 88650367
tert-butyl (2R,3R)-2-acetyloxy-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-1-carboxylate
CID 11372630
2-trimethylsilylethyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(furan-2-carbonylsulfanyl)-4-oxoazetidin-1-yl]-2-oxoacetate
CID 10885914
[2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetyl]oxymethyl 2,2-dimethylpropanoate
CID 88736979
prop-2-enyl 2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-methylsulfanyl-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]-2-[diethoxy(methyl)-λ5-phosphanylidene]acetate
CID 139647294
CID 45277917
CID 45277917
(4-nitrophenyl)methyl 2-[(2R,3S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-hydroxyacetate
CID 88649506
1-acetyl-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one
CID 141372311
(5R,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67683914

Frequently Asked Questions

What is the IUPAC name of O-ethyl [(2R,3S)-1-acetyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [(2R,3S)-1-acetyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfanylmethanethioate (CID 102260634) is O-ethyl [(2R,3S)-1-acetyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [(2R,3S)-1-acetyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [(2R,3S)-1-acetyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfanylmethanethioate is CCOC(=S)S[C@@H]1[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1C(C)=O.
What is the InChIKey of O-ethyl [(2R,3S)-1-acetyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfanylmethanethioate?
The InChIKey is IJRLNWWEKNRYNO-SCDSUCTJSA-N. The full InChI is InChI=1S/C16H29NO4S2Si/c1-9-20-15(22)23-14-12(13(19)17(14)11(3)18)10(2)21-24(7,8)16(4,5)6/h10,12,14H,9H2,1-8H3/t10-,12+,14-/m1/s1.
What are the key properties of O-ethyl [(2R,3S)-1-acetyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfanylmethanethioate?
O-ethyl [(2R,3S)-1-acetyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfanylmethanethioate has a molecular weight of 391.63 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [(2R,3S)-1-acetyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfanylmethanethioate is sourced from PubChem (CID 102260634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).