(3S,4S)-1-tert-butyl-3-methyl-4-phenyl-3-phenylsulfanylazetidin-2-one

C20H23NOS — CID 134919474

IUPAC(3S,4S)-1-tert-butyl-3-methyl-4-phenyl-3-phenylsulfanylazetidin-2-one
SMILESCC(C)(C)N1C(=O)[C@@](C)(Sc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C20H23NOS/c1-19(2,3)21-17(15-11-7-5-8-12-15)20(4,18(21)22)23-16-13-9-6-10-14-16/h5-14,17H,1-4H3/t17-,20-/m0/s1
InChIKeyKOVZBBVYQMACFZ-PXNSSMCTSA-N
MW325.48 g/mol
LogP4.92
Rot. Bonds3

About (3S,4S)-1-tert-butyl-3-methyl-4-phenyl-3-phenylsulfanylazetidin-2-one

(3S,4S)-1-tert-butyl-3-methyl-4-phenyl-3-phenylsulfanylazetidin-2-one (PubChem CID 134919474) has the molecular formula C20H23NOS and a molecular weight of 325.48 g/mol. Its IUPAC name is (3S,4S)-1-tert-butyl-3-methyl-4-phenyl-3-phenylsulfanylazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-tert-butyl-3-methyl-4-phenyl-3-phenylsulfanylazetidin-2-one
PubChem CID134919474
Molecular FormulaC20H23NOS
Molecular Weight325.48 g/mol
Exact Mass325.15
IUPAC Name(3S,4S)-1-tert-butyl-3-methyl-4-phenyl-3-phenylsulfanylazetidin-2-one
SMILESCC(C)(C)N1C(=O)[C@@](C)(Sc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C20H23NOS/c1-19(2,3)21-17(15-11-7-5-8-12-15)20(4,18(21)22)23-16-13-9-6-10-14-16/h5-14,17H,1-4H3/t17-,20-/m0/s1
InChIKeyKOVZBBVYQMACFZ-PXNSSMCTSA-N
XLogP4.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzhydryl-N-methyl-2-methylsulfanylbenzamide
CID 4783727
N,N-diethyl-2-phenyl-2-(phenylsulfanyl)acetamide
CID 2889554
2-Methyl-1-phenyl-2-azaspiro[3.5]nonan-3-one
CID 44825476
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2,2-diphenylacetamide
CID 4787633
(2S)-2-benzyl-N-methyl-4-oxo-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]azetidine-1-carboxamide
CID 10597572
(5S)-5-methyl-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-2-one
CID 24793763
(2R)-2-benzyl-N-methyl-4-oxo-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]azetidine-1-carboxamide
CID 482410
N-benzyl-N-ethyl-2-phenylsulfanylacetamide
CID 1122625
N,N-diethyl-2-phenylsulfanylbenzamide
CID 11254656
Rel-(3R,4S)-1-benzyl-3-[(4-fluorophenyl)sulfonyl]-3-methyl-4-phenyl-2-azetidinone
CID 155937028
Rel-(3R,4S)-1-ethyl-3-[(2-fluorophenyl)sulfonyl]-3-methyl-4-(4-methylphenyl)-2-azetidinone
CID 155937046
(3R,4S)-4-(4-fluorophenyl)-3-(4-fluorophenyl)sulfonyl-3-methylazetidin-2-one
CID 155937049

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-tert-butyl-3-methyl-4-phenyl-3-phenylsulfanylazetidin-2-one?
The IUPAC name of (3S,4S)-1-tert-butyl-3-methyl-4-phenyl-3-phenylsulfanylazetidin-2-one (CID 134919474) is (3S,4S)-1-tert-butyl-3-methyl-4-phenyl-3-phenylsulfanylazetidin-2-one.
What is the SMILES notation for (3S,4S)-1-tert-butyl-3-methyl-4-phenyl-3-phenylsulfanylazetidin-2-one?
The canonical SMILES for (3S,4S)-1-tert-butyl-3-methyl-4-phenyl-3-phenylsulfanylazetidin-2-one is CC(C)(C)N1C(=O)[C@@](C)(Sc2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of (3S,4S)-1-tert-butyl-3-methyl-4-phenyl-3-phenylsulfanylazetidin-2-one?
The InChIKey is KOVZBBVYQMACFZ-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H23NOS/c1-19(2,3)21-17(15-11-7-5-8-12-15)20(4,18(21)22)23-16-13-9-6-10-14-16/h5-14,17H,1-4H3/t17-,20-/m0/s1.
What are the key properties of (3S,4S)-1-tert-butyl-3-methyl-4-phenyl-3-phenylsulfanylazetidin-2-one?
(3S,4S)-1-tert-butyl-3-methyl-4-phenyl-3-phenylsulfanylazetidin-2-one has a molecular weight of 325.48 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-tert-butyl-3-methyl-4-phenyl-3-phenylsulfanylazetidin-2-one is sourced from PubChem (CID 134919474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).