(3R,4R)-3-methylsulfanyl-1,3,4-triphenylazetidin-2-one

C22H19NOS — CID 162406085

IUPAC(3R,4R)-3-methylsulfanyl-1,3,4-triphenylazetidin-2-one
SMILESCS[C@@]1(c2ccccc2)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C22H19NOS/c1-25-22(18-13-7-3-8-14-18)20(17-11-5-2-6-12-17)23(21(22)24)19-15-9-4-10-16-19/h2-16,20H,1H3/t20-,22-/m1/s1
InChIKeyVKGSOTNQCALMRB-IFMALSPDSA-N
MW345.47 g/mol
LogP5.03
Rot. Bonds4

About (3R,4R)-3-methylsulfanyl-1,3,4-triphenylazetidin-2-one

(3R,4R)-3-methylsulfanyl-1,3,4-triphenylazetidin-2-one (PubChem CID 162406085) has the molecular formula C22H19NOS and a molecular weight of 345.47 g/mol. Its IUPAC name is (3R,4R)-3-methylsulfanyl-1,3,4-triphenylazetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-3-methylsulfanyl-1,3,4-triphenylazetidin-2-one
PubChem CID162406085
Molecular FormulaC22H19NOS
Molecular Weight345.47 g/mol
Exact Mass345.12
IUPAC Name(3R,4R)-3-methylsulfanyl-1,3,4-triphenylazetidin-2-one
SMILESCS[C@@]1(c2ccccc2)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C22H19NOS/c1-25-22(18-13-7-3-8-14-18)20(17-11-5-2-6-12-17)23(21(22)24)19-15-9-4-10-16-19/h2-16,20H,1H3/t20-,22-/m1/s1
InChIKeyVKGSOTNQCALMRB-IFMALSPDSA-N
XLogP5.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.47
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4R)-1,3-bis(4-methoxyphenyl)-3-methylsulfanyl-4-phenylazetidin-2-one
CID 102160186
(3R,4R)-4-(furan-2-yl)-3-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylazetidin-2-one
CID 162406089
1-(4-methylphenyl)-3,3,4-triphenylazetidin-2-one
CID 156769473
1-(4-tert-butylphenyl)-3,3,4-triphenylazetidin-2-one
CID 156769472
(3R,4S)-3-hydroxy-1,4-diphenyl-3-propan-2-ylazetidin-2-one
CID 15419094
1,4-diphenyl-3,3-dipropylazetidin-2-one
CID 70304268
(4S)-3,3-difluoro-4-(4-fluorophenyl)-1-phenylazetidin-2-one
CID 2316341
methyl 3-hydroxy-2-oxo-1,4-diphenylazetidine-3-carboxylate
CID 102070722
(4R)-3,3-difluoro-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 1217499
(3R,4S)-3-ethenyl-3-(2-hydroxypropan-2-yl)-1,4-diphenylazetidin-2-one
CID 101377404
(3R,4R)-4-(3-methoxyphenyl)-3-methyl-1,3-diphenylazetidin-2-one
CID 11810064
S-[(2S,3R)-2-methyl-4-oxo-1,3-diphenylazetidin-3-yl] N-benzyl-N-methylcarbamothioate
CID 11069756

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-methylsulfanyl-1,3,4-triphenylazetidin-2-one?
The IUPAC name of (3R,4R)-3-methylsulfanyl-1,3,4-triphenylazetidin-2-one (CID 162406085) is (3R,4R)-3-methylsulfanyl-1,3,4-triphenylazetidin-2-one.
What is the SMILES notation for (3R,4R)-3-methylsulfanyl-1,3,4-triphenylazetidin-2-one?
The canonical SMILES for (3R,4R)-3-methylsulfanyl-1,3,4-triphenylazetidin-2-one is CS[C@@]1(c2ccccc2)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4R)-3-methylsulfanyl-1,3,4-triphenylazetidin-2-one?
The InChIKey is VKGSOTNQCALMRB-IFMALSPDSA-N. The full InChI is InChI=1S/C22H19NOS/c1-25-22(18-13-7-3-8-14-18)20(17-11-5-2-6-12-17)23(21(22)24)19-15-9-4-10-16-19/h2-16,20H,1H3/t20-,22-/m1/s1.
What are the key properties of (3R,4R)-3-methylsulfanyl-1,3,4-triphenylazetidin-2-one?
(3R,4R)-3-methylsulfanyl-1,3,4-triphenylazetidin-2-one has a molecular weight of 345.47 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-methylsulfanyl-1,3,4-triphenylazetidin-2-one is sourced from PubChem (CID 162406085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).