(3R,4R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenyl-2-sulfanylideneethyl)azetidin-2-one

C19H29NO2SSi — CID 54182120

IUPAC(3R,4R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenyl-2-sulfanylideneethyl)azetidin-2-one
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)N[C@@H]1CC(=S)c1ccccc1
InChIInChI=1S/C19H29NO2SSi/c1-13(22-24(5,6)19(2,3)4)17-15(20-18(17)21)12-16(23)14-10-8-7-9-11-14/h7-11,13,15,17H,12H2,1-6H3,(H,20,21)/t13-,15+,17-/m0/s1
InChIKeyPCNMSHXMEPTQCQ-LXZKKBNFSA-N
MW363.60 g/mol
LogP4.32
Rot. Bonds6

About (3R,4R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenyl-2-sulfanylideneethyl)azetidin-2-one

(3R,4R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenyl-2-sulfanylideneethyl)azetidin-2-one (PubChem CID 54182120) has the molecular formula C19H29NO2SSi and a molecular weight of 363.60 g/mol. Its IUPAC name is (3R,4R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenyl-2-sulfanylideneethyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenyl-2-sulfanylideneethyl)azetidin-2-one
PubChem CID54182120
Molecular FormulaC19H29NO2SSi
Molecular Weight363.60 g/mol
Exact Mass363.17
IUPAC Name(3R,4R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenyl-2-sulfanylideneethyl)azetidin-2-one
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)N[C@@H]1CC(=S)c1ccccc1
InChIInChI=1S/C19H29NO2SSi/c1-13(22-24(5,6)19(2,3)4)17-15(20-18(17)21)12-16(23)14-10-8-7-9-11-14/h7-11,13,15,17H,12H2,1-6H3,(H,20,21)/t13-,15+,17-/m0/s1
InChIKeyPCNMSHXMEPTQCQ-LXZKKBNFSA-N
XLogP4.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.60
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', '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 (3R,4R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenyl-2-sulfanylideneethyl)azetidin-2-one?
The IUPAC name of (3R,4R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenyl-2-sulfanylideneethyl)azetidin-2-one (CID 54182120) is (3R,4R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenyl-2-sulfanylideneethyl)azetidin-2-one.
What is the SMILES notation for (3R,4R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenyl-2-sulfanylideneethyl)azetidin-2-one?
The canonical SMILES for (3R,4R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenyl-2-sulfanylideneethyl)azetidin-2-one is C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)N[C@@H]1CC(=S)c1ccccc1.
What is the InChIKey of (3R,4R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenyl-2-sulfanylideneethyl)azetidin-2-one?
The InChIKey is PCNMSHXMEPTQCQ-LXZKKBNFSA-N. The full InChI is InChI=1S/C19H29NO2SSi/c1-13(22-24(5,6)19(2,3)4)17-15(20-18(17)21)12-16(23)14-10-8-7-9-11-14/h7-11,13,15,17H,12H2,1-6H3,(H,20,21)/t13-,15+,17-/m0/s1.
What are the key properties of (3R,4R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenyl-2-sulfanylideneethyl)azetidin-2-one?
(3R,4R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenyl-2-sulfanylideneethyl)azetidin-2-one has a molecular weight of 363.60 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenyl-2-sulfanylideneethyl)azetidin-2-one is sourced from PubChem (CID 54182120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).