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

C19H21NOS — CID 101397901

IUPAC(3R,4S)-1-tert-butyl-4-phenyl-3-phenylsulfanylazetidin-2-one
SMILESCC(C)(C)N1C(=O)[C@H](Sc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C19H21NOS/c1-19(2,3)20-16(14-10-6-4-7-11-14)17(18(20)21)22-15-12-8-5-9-13-15/h4-13,16-17H,1-3H3/t16-,17+/m0/s1
InChIKeyWETYWJJNLNZORT-DLBZAZTESA-N
MW311.45 g/mol
LogP4.53
Rot. Bonds3

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

(3R,4S)-1-tert-butyl-4-phenyl-3-phenylsulfanylazetidin-2-one (PubChem CID 101397901) has the molecular formula C19H21NOS and a molecular weight of 311.45 g/mol. Its IUPAC name is (3R,4S)-1-tert-butyl-4-phenyl-3-phenylsulfanylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-tert-butyl-4-phenyl-3-phenylsulfanylazetidin-2-one
PubChem CID101397901
Molecular FormulaC19H21NOS
Molecular Weight311.45 g/mol
Exact Mass311.13
IUPAC Name(3R,4S)-1-tert-butyl-4-phenyl-3-phenylsulfanylazetidin-2-one
SMILESCC(C)(C)N1C(=O)[C@H](Sc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C19H21NOS/c1-19(2,3)20-16(14-10-6-4-7-11-14)17(18(20)21)22-15-12-8-5-9-13-15/h4-13,16-17H,1-3H3/t16-,17+/m0/s1
InChIKeyWETYWJJNLNZORT-DLBZAZTESA-N
XLogP4.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-phenylethyl)-2-phenylsulfanylacetamide
CID 2889950
N,N-diethyl-2-phenyl-2-(phenylsulfanyl)acetamide
CID 2889554
N-butan-2-yl-2-phenyl-2-phenylsulfanylacetamide
CID 4518969
4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one
CID 16746489
1-methyl-4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1,4-diazepan-5-one
CID 16746507
1-methyl-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one
CID 24761273
4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1-propyl-1,4-diazepan-5-one
CID 24761285
(5S)-5-methyl-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]azepan-2-one
CID 24789375
2-phenyl-2-phenylsulfanyl-N-propan-2-ylacetamide
CID 4057069
(2S)-2-benzyl-N-methyl-4-oxo-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]azetidine-1-carboxamide
CID 10597572
1-benzyl-4-[(2S)-3-methyl-1-phenylsulfanylbutan-2-yl]-1,4-diazepan-5-one
CID 24767166
(5R)-5-methyl-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one
CID 24789471

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-tert-butyl-4-phenyl-3-phenylsulfanylazetidin-2-one?
The IUPAC name of (3R,4S)-1-tert-butyl-4-phenyl-3-phenylsulfanylazetidin-2-one (CID 101397901) is (3R,4S)-1-tert-butyl-4-phenyl-3-phenylsulfanylazetidin-2-one.
What is the SMILES notation for (3R,4S)-1-tert-butyl-4-phenyl-3-phenylsulfanylazetidin-2-one?
The canonical SMILES for (3R,4S)-1-tert-butyl-4-phenyl-3-phenylsulfanylazetidin-2-one is CC(C)(C)N1C(=O)[C@H](Sc2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-1-tert-butyl-4-phenyl-3-phenylsulfanylazetidin-2-one?
The InChIKey is WETYWJJNLNZORT-DLBZAZTESA-N. The full InChI is InChI=1S/C19H21NOS/c1-19(2,3)20-16(14-10-6-4-7-11-14)17(18(20)21)22-15-12-8-5-9-13-15/h4-13,16-17H,1-3H3/t16-,17+/m0/s1.
What are the key properties of (3R,4S)-1-tert-butyl-4-phenyl-3-phenylsulfanylazetidin-2-one?
(3R,4S)-1-tert-butyl-4-phenyl-3-phenylsulfanylazetidin-2-one has a molecular weight of 311.45 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-tert-butyl-4-phenyl-3-phenylsulfanylazetidin-2-one is sourced from PubChem (CID 101397901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).