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

C16H29NO4SSi — CID 141320936

IUPACS-[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] (2R)-oxolane-2-carbothioate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)N[C@@H]1SC(=O)[C@H]1CCCO1
InChIInChI=1S/C16H29NO4SSi/c1-10(21-23(5,6)16(2,3)4)12-13(18)17-14(12)22-15(19)11-8-7-9-20-11/h10-12,14H,7-9H2,1-6H3,(H,17,18)/t10-,11-,12-,14-/m1/s1
InChIKeyCYIYODQQOPTSEF-HKUMRIAESA-N
MW359.56 g/mol
LogP2.91
Rot. Bonds5

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

S-[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] (2R)-oxolane-2-carbothioate (PubChem CID 141320936) has the molecular formula C16H29NO4SSi and a molecular weight of 359.56 g/mol. Its IUPAC name is S-[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] (2R)-oxolane-2-carbothioate.

Molecular Properties

Compound NameS-[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] (2R)-oxolane-2-carbothioate
PubChem CID141320936
Molecular FormulaC16H29NO4SSi
Molecular Weight359.56 g/mol
Exact Mass359.16
IUPAC NameS-[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] (2R)-oxolane-2-carbothioate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)N[C@@H]1SC(=O)[C@H]1CCCO1
InChIInChI=1S/C16H29NO4SSi/c1-10(21-23(5,6)16(2,3)4)12-13(18)17-14(12)22-15(19)11-8-7-9-20-11/h10-12,14H,7-9H2,1-6H3,(H,17,18)/t10-,11-,12-,14-/m1/s1
InChIKeyCYIYODQQOPTSEF-HKUMRIAESA-N
XLogP2.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 52.91
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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Related Compounds

S-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 2-methoxyethanethioate
CID 11142198
(3S,4S)-4-acetyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one
CID 13488756
methyl (2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-2-carboxylate
CID 13073908
[(2R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate
CID 123285270
[(2R,3R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 2-methylpropanoate
CID 67642904
S-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 4-(1-methyltetrazol-5-yl)sulfanylbutanethioate
CID 56625439
3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-tert-butylsulfonylazetidin-2-one
CID 67931664
3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylsulfonylazetidin-2-one
CID 14486195
methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetate
CID 14395942
(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(iodomethyl)azetidin-2-one
CID 13073914
(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4,4-dimethylpenta-1,2-dien-3-yl)azetidin-2-one
CID 101437017
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4,4-dimethylpent-1-yn-3-yl)azetidin-2-one
CID 101437016

Frequently Asked Questions

What is the IUPAC name of S-[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] (2R)-oxolane-2-carbothioate?
The IUPAC name of S-[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] (2R)-oxolane-2-carbothioate (CID 141320936) is S-[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] (2R)-oxolane-2-carbothioate.
What is the SMILES notation for S-[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] (2R)-oxolane-2-carbothioate?
The canonical SMILES for S-[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] (2R)-oxolane-2-carbothioate is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)N[C@@H]1SC(=O)[C@H]1CCCO1.
What is the InChIKey of S-[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] (2R)-oxolane-2-carbothioate?
The InChIKey is CYIYODQQOPTSEF-HKUMRIAESA-N. The full InChI is InChI=1S/C16H29NO4SSi/c1-10(21-23(5,6)16(2,3)4)12-13(18)17-14(12)22-15(19)11-8-7-9-20-11/h10-12,14H,7-9H2,1-6H3,(H,17,18)/t10-,11-,12-,14-/m1/s1.
What are the key properties of S-[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] (2R)-oxolane-2-carbothioate?
S-[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] (2R)-oxolane-2-carbothioate has a molecular weight of 359.56 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] (2R)-oxolane-2-carbothioate is sourced from PubChem (CID 141320936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).