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

C20H31NO2SSi — CID 173314662

IUPAC(3S,4S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-2-one
SMILESC[C@@H](C(=S)c1ccccc1)[C@H]1NC(=O)[C@@H]1[C@@](C)(O[SiH](C)C)C(C)(C)C
InChIInChI=1S/C20H31NO2SSi/c1-13(17(24)14-11-9-8-10-12-14)16-15(18(22)21-16)20(5,19(2,3)4)23-25(6)7/h8-13,15-16,25H,1-7H3,(H,21,22)/t13-,15-,16-,20-/m1/s1
InChIKeyDVUYGTJMVFUGSF-KHTYJDQRSA-N
MW377.63 g/mol
LogP3.96
Rot. Bonds6

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

(3S,4S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-2-one (PubChem CID 173314662) has the molecular formula C20H31NO2SSi and a molecular weight of 377.63 g/mol. Its IUPAC name is (3S,4S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-2-one
PubChem CID173314662
Molecular FormulaC20H31NO2SSi
Molecular Weight377.63 g/mol
Exact Mass377.18
IUPAC Name(3S,4S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-2-one
SMILESC[C@@H](C(=S)c1ccccc1)[C@H]1NC(=O)[C@@H]1[C@@](C)(O[SiH](C)C)C(C)(C)C
InChIInChI=1S/C20H31NO2SSi/c1-13(17(24)14-11-9-8-10-12-14)16-15(18(22)21-16)20(5,19(2,3)4)23-25(6)7/h8-13,15-16,25H,1-7H3,(H,21,22)/t13-,15-,16-,20-/m1/s1
InChIKeyDVUYGTJMVFUGSF-KHTYJDQRSA-N
XLogP3.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.63
LogP ≤ 53.96
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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Related Compounds

(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-phenylazetidin-2-one
CID 10913780
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-phenylprop-2-ynyl)azetidin-2-one
CID 12162959
(3S,4R)-3-[(1R)-1-[dimethyl-[(2-methylpropan-2-yl)oxy]silyl]oxyethyl]-4-(2-phenyl-2-sulfanylideneethyl)azetidin-2-one
CID 13685238
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R)-1-phenyl-3-trimethylsilylprop-2-ynyl]azetidin-2-one
CID 18650168
(3S,4S)-4-[(2R)-1-(4-chlorophenyl)-1-sulfanylidenepropan-2-yl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-one
CID 22867594
(3R,4R)-3-[(S)-1-(tert-butyldimethylsilyloxy)propyl]-4-phenylthiocarbonylmethyl-2-azetidinone
CID 53822480
(3R,4R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-phenyl-2-sulfanylideneethyl)azetidin-2-one
CID 54182120
(3R,4R)-3-[(S)-1-(triethylsilyloxy)propyl]-4-phenylthiocarbonylmethyl-2-azetidinone
CID 54282809
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R)-1-phenylprop-2-ynyl]azetidin-2-one
CID 57010670
(3S,4S)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]-3-[(1R)-1-triethylsilyloxyethyl]azetidin-2-one
CID 57059017
(3S,4S)-3-[(1R)-1-t-butyldimethylsilyloxyethyl]-4-[(1R)-1-(benzylthiocarbonyl)ethyl]-2-azetidinone
CID 57101236
(4S)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-one
CID 57145497

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-2-one?
The IUPAC name of (3S,4S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-2-one (CID 173314662) is (3S,4S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-2-one?
The canonical SMILES for (3S,4S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-2-one is C[C@@H](C(=S)c1ccccc1)[C@H]1NC(=O)[C@@H]1[C@@](C)(O[SiH](C)C)C(C)(C)C.
What is the InChIKey of (3S,4S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-2-one?
The InChIKey is DVUYGTJMVFUGSF-KHTYJDQRSA-N. The full InChI is InChI=1S/C20H31NO2SSi/c1-13(17(24)14-11-9-8-10-12-14)16-15(18(22)21-16)20(5,19(2,3)4)23-25(6)7/h8-13,15-16,25H,1-7H3,(H,21,22)/t13-,15-,16-,20-/m1/s1.
What are the key properties of (3S,4S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-2-one?
(3S,4S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-2-one has a molecular weight of 377.63 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-2-one is sourced from PubChem (CID 173314662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).