(3R,4R)-3-ethylsulfanyl-2-oxo-1,4-diphenylazetidine-3-carbonitrile

C18H16N2OS — CID 134919887

IUPAC(3R,4R)-3-ethylsulfanyl-2-oxo-1,4-diphenylazetidine-3-carbonitrile
SMILESCCS[C@]1(C#N)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C18H16N2OS/c1-2-22-18(13-19)16(14-9-5-3-6-10-14)20(17(18)21)15-11-7-4-8-12-15/h3-12,16H,2H2,1H3/t16-,18+/m1/s1
InChIKeyHZIBEQARUZDFFZ-AEFFLSMTSA-N
MW308.41 g/mol
LogP3.79
Rot. Bonds4

About (3R,4R)-3-ethylsulfanyl-2-oxo-1,4-diphenylazetidine-3-carbonitrile

(3R,4R)-3-ethylsulfanyl-2-oxo-1,4-diphenylazetidine-3-carbonitrile (PubChem CID 134919887) has the molecular formula C18H16N2OS and a molecular weight of 308.41 g/mol. Its IUPAC name is (3R,4R)-3-ethylsulfanyl-2-oxo-1,4-diphenylazetidine-3-carbonitrile.

Molecular Properties

Compound Name(3R,4R)-3-ethylsulfanyl-2-oxo-1,4-diphenylazetidine-3-carbonitrile
PubChem CID134919887
Molecular FormulaC18H16N2OS
Molecular Weight308.41 g/mol
Exact Mass308.10
IUPAC Name(3R,4R)-3-ethylsulfanyl-2-oxo-1,4-diphenylazetidine-3-carbonitrile
SMILESCCS[C@]1(C#N)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C18H16N2OS/c1-2-22-18(13-19)16(14-9-5-3-6-10-14)20(17(18)21)15-11-7-4-8-12-15/h3-12,16H,2H2,1H3/t16-,18+/m1/s1
InChIKeyHZIBEQARUZDFFZ-AEFFLSMTSA-N
XLogP3.79
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-Diphenyl-3-propyl-2-azetidinone
CID 3533883
Tetrahydrothiophene fentanyl
CID 137700508
1,4-Diphenyl-2-azetidinone
CID 97891
3-[(Dimethylamino)methyl]-1-(4-methylphenyl)-4-phenyl-2-azetanone
CID 3458991
(3R,4S)-3-methyl-1,4-diphenylazetidin-2-one
CID 852748
2,3-Diphenyl-2-azaspiro[3.5]nonan-1-one
CID 602417
3-Benzyl-1,4-diphenyl-2-azetidinone
CID 11842381
2-Azetidinone, 3-methyl-1,4-diphenyl-
CID 344054
(3S,4S)-3-(2-azidoethyl)-1,4-diphenylazetidin-2-one
CID 46879208
3-Ethyl-1,4-diphenylazetidin-2-one
CID 142365
3,3-Dimethyl-1,4-diphenyl-2-azetidinone
CID 225503
trans-1-(4-Fluorophenyl)-3-methyl-4-phenylazetidin-2-one
CID 129707257

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-ethylsulfanyl-2-oxo-1,4-diphenylazetidine-3-carbonitrile?
The IUPAC name of (3R,4R)-3-ethylsulfanyl-2-oxo-1,4-diphenylazetidine-3-carbonitrile (CID 134919887) is (3R,4R)-3-ethylsulfanyl-2-oxo-1,4-diphenylazetidine-3-carbonitrile.
What is the SMILES notation for (3R,4R)-3-ethylsulfanyl-2-oxo-1,4-diphenylazetidine-3-carbonitrile?
The canonical SMILES for (3R,4R)-3-ethylsulfanyl-2-oxo-1,4-diphenylazetidine-3-carbonitrile is CCS[C@]1(C#N)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4R)-3-ethylsulfanyl-2-oxo-1,4-diphenylazetidine-3-carbonitrile?
The InChIKey is HZIBEQARUZDFFZ-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H16N2OS/c1-2-22-18(13-19)16(14-9-5-3-6-10-14)20(17(18)21)15-11-7-4-8-12-15/h3-12,16H,2H2,1H3/t16-,18+/m1/s1.
What are the key properties of (3R,4R)-3-ethylsulfanyl-2-oxo-1,4-diphenylazetidine-3-carbonitrile?
(3R,4R)-3-ethylsulfanyl-2-oxo-1,4-diphenylazetidine-3-carbonitrile has a molecular weight of 308.41 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-ethylsulfanyl-2-oxo-1,4-diphenylazetidine-3-carbonitrile is sourced from PubChem (CID 134919887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).