(3R,4R)-4-(2-phenyl-2-sulfanylideneethyl)-3-[(1S)-1-triethylsilyloxypropyl]azetidin-2-one

C20H31NO2SSi — CID 54282809

IUPAC(3R,4R)-4-(2-phenyl-2-sulfanylideneethyl)-3-[(1S)-1-triethylsilyloxypropyl]azetidin-2-one
SMILESCC[C@H](O[Si](CC)(CC)CC)[C@@H]1C(=O)N[C@@H]1CC(=S)c1ccccc1
InChIInChI=1S/C20H31NO2SSi/c1-5-17(23-25(6-2,7-3)8-4)19-16(21-20(19)22)14-18(24)15-12-10-9-11-13-15/h9-13,16-17,19H,5-8,14H2,1-4H3,(H,21,22)/t16-,17+,19-/m1/s1
InChIKeyRRZFSNBVWOKHKV-ZIFCJYIRSA-N
MW377.63 g/mol
LogP4.71
Rot. Bonds10

About (3R,4R)-4-(2-phenyl-2-sulfanylideneethyl)-3-[(1S)-1-triethylsilyloxypropyl]azetidin-2-one

(3R,4R)-4-(2-phenyl-2-sulfanylideneethyl)-3-[(1S)-1-triethylsilyloxypropyl]azetidin-2-one (PubChem CID 54282809) has the molecular formula C20H31NO2SSi and a molecular weight of 377.63 g/mol. Its IUPAC name is (3R,4R)-4-(2-phenyl-2-sulfanylideneethyl)-3-[(1S)-1-triethylsilyloxypropyl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-4-(2-phenyl-2-sulfanylideneethyl)-3-[(1S)-1-triethylsilyloxypropyl]azetidin-2-one
PubChem CID54282809
Molecular FormulaC20H31NO2SSi
Molecular Weight377.63 g/mol
Exact Mass377.18
IUPAC Name(3R,4R)-4-(2-phenyl-2-sulfanylideneethyl)-3-[(1S)-1-triethylsilyloxypropyl]azetidin-2-one
SMILESCC[C@H](O[Si](CC)(CC)CC)[C@@H]1C(=O)N[C@@H]1CC(=S)c1ccccc1
InChIInChI=1S/C20H31NO2SSi/c1-5-17(23-25(6-2,7-3)8-4)19-16(21-20(19)22)14-18(24)15-12-10-9-11-13-15/h9-13,16-17,19H,5-8,14H2,1-4H3,(H,21,22)/t16-,17+,19-/m1/s1
InChIKeyRRZFSNBVWOKHKV-ZIFCJYIRSA-N
XLogP4.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.63
LogP ≤ 54.71
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)-4-(2-phenyl-2-sulfanylideneethyl)-3-[(1S)-1-triethylsilyloxypropyl]azetidin-2-one?
The IUPAC name of (3R,4R)-4-(2-phenyl-2-sulfanylideneethyl)-3-[(1S)-1-triethylsilyloxypropyl]azetidin-2-one (CID 54282809) is (3R,4R)-4-(2-phenyl-2-sulfanylideneethyl)-3-[(1S)-1-triethylsilyloxypropyl]azetidin-2-one.
What is the SMILES notation for (3R,4R)-4-(2-phenyl-2-sulfanylideneethyl)-3-[(1S)-1-triethylsilyloxypropyl]azetidin-2-one?
The canonical SMILES for (3R,4R)-4-(2-phenyl-2-sulfanylideneethyl)-3-[(1S)-1-triethylsilyloxypropyl]azetidin-2-one is CC[C@H](O[Si](CC)(CC)CC)[C@@H]1C(=O)N[C@@H]1CC(=S)c1ccccc1.
What is the InChIKey of (3R,4R)-4-(2-phenyl-2-sulfanylideneethyl)-3-[(1S)-1-triethylsilyloxypropyl]azetidin-2-one?
The InChIKey is RRZFSNBVWOKHKV-ZIFCJYIRSA-N. The full InChI is InChI=1S/C20H31NO2SSi/c1-5-17(23-25(6-2,7-3)8-4)19-16(21-20(19)22)14-18(24)15-12-10-9-11-13-15/h9-13,16-17,19H,5-8,14H2,1-4H3,(H,21,22)/t16-,17+,19-/m1/s1.
What are the key properties of (3R,4R)-4-(2-phenyl-2-sulfanylideneethyl)-3-[(1S)-1-triethylsilyloxypropyl]azetidin-2-one?
(3R,4R)-4-(2-phenyl-2-sulfanylideneethyl)-3-[(1S)-1-triethylsilyloxypropyl]azetidin-2-one has a molecular weight of 377.63 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(2-phenyl-2-sulfanylideneethyl)-3-[(1S)-1-triethylsilyloxypropyl]azetidin-2-one is sourced from PubChem (CID 54282809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).