(3S,4S)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-one

C20H31NO2SSi — CID 57059017

IUPAC(3S,4S)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-one
SMILESCC[Si](CC)(CC)O[C@H](C)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=S)c1ccccc1
InChIInChI=1S/C20H31NO2SSi/c1-6-25(7-2,8-3)23-15(5)17-18(21-20(17)22)14(4)19(24)16-12-10-9-11-13-16/h9-15,17-18H,6-8H2,1-5H3,(H,21,22)/t14-,15-,17-,18-/m1/s1
InChIKeyNILXMTCWOACBEB-JOCBIADPSA-N
MW377.63 g/mol
LogP4.57
Rot. Bonds9

About (3S,4S)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-one

(3S,4S)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-one (PubChem CID 57059017) has the molecular formula C20H31NO2SSi and a molecular weight of 377.63 g/mol. Its IUPAC name is (3S,4S)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-one
PubChem CID57059017
Molecular FormulaC20H31NO2SSi
Molecular Weight377.63 g/mol
Exact Mass377.18
IUPAC Name(3S,4S)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-one
SMILESCC[Si](CC)(CC)O[C@H](C)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=S)c1ccccc1
InChIInChI=1S/C20H31NO2SSi/c1-6-25(7-2,8-3)23-15(5)17-18(21-20(17)22)14(4)19(24)16-12-10-9-11-13-16/h9-15,17-18H,6-8H2,1-5H3,(H,21,22)/t14-,15-,17-,18-/m1/s1
InChIKeyNILXMTCWOACBEB-JOCBIADPSA-N
XLogP4.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.63
LogP ≤ 54.57
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 (3S,4S)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-one?
The IUPAC name of (3S,4S)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-one (CID 57059017) is (3S,4S)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-one?
The canonical SMILES for (3S,4S)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-one is CC[Si](CC)(CC)O[C@H](C)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=S)c1ccccc1.
What is the InChIKey of (3S,4S)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-one?
The InChIKey is NILXMTCWOACBEB-JOCBIADPSA-N. The full InChI is InChI=1S/C20H31NO2SSi/c1-6-25(7-2,8-3)23-15(5)17-18(21-20(17)22)14(4)19(24)16-12-10-9-11-13-16/h9-15,17-18H,6-8H2,1-5H3,(H,21,22)/t14-,15-,17-,18-/m1/s1.
What are the key properties of (3S,4S)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-one?
(3S,4S)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-one has a molecular weight of 377.63 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-one is sourced from PubChem (CID 57059017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).