1-benzyl-3-benzylsulfanyl-3-methyl-4-(2-methylpropyl)azetidin-2-one

C22H27NOS — CID 14416382

IUPAC1-benzyl-3-benzylsulfanyl-3-methyl-4-(2-methylpropyl)azetidin-2-one
SMILESCC(C)CC1N(Cc2ccccc2)C(=O)C1(C)SCc1ccccc1
InChIInChI=1S/C22H27NOS/c1-17(2)14-20-22(3,25-16-19-12-8-5-9-13-19)21(24)23(20)15-18-10-6-4-7-11-18/h4-13,17,20H,14-16H2,1-3H3
InChIKeyMTGHPFPOFGLIMZ-UHFFFAOYSA-N
MW353.53 g/mol
LogP5.14
Rot. Bonds7

About 1-benzyl-3-benzylsulfanyl-3-methyl-4-(2-methylpropyl)azetidin-2-one

1-benzyl-3-benzylsulfanyl-3-methyl-4-(2-methylpropyl)azetidin-2-one (PubChem CID 14416382) has the molecular formula C22H27NOS and a molecular weight of 353.53 g/mol. Its IUPAC name is 1-benzyl-3-benzylsulfanyl-3-methyl-4-(2-methylpropyl)azetidin-2-one.

Molecular Properties

Compound Name1-benzyl-3-benzylsulfanyl-3-methyl-4-(2-methylpropyl)azetidin-2-one
PubChem CID14416382
Molecular FormulaC22H27NOS
Molecular Weight353.53 g/mol
Exact Mass353.18
IUPAC Name1-benzyl-3-benzylsulfanyl-3-methyl-4-(2-methylpropyl)azetidin-2-one
SMILESCC(C)CC1N(Cc2ccccc2)C(=O)C1(C)SCc1ccccc1
InChIInChI=1S/C22H27NOS/c1-17(2)14-20-22(3,25-16-19-12-8-5-9-13-19)21(24)23(20)15-18-10-6-4-7-11-18/h4-13,17,20H,14-16H2,1-3H3
InChIKeyMTGHPFPOFGLIMZ-UHFFFAOYSA-N
XLogP5.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.53
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(3S)-N,N-dibenzyl-3-(3,3,3-trifluoropropylsulfanyl)butanamide
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2-(benzylsulfanyl)-N-(1-phenylethyl)propanamide
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CID 14869288
(3R,4S)-1-tert-butyl-4-phenyl-3-phenylsulfanylazetidin-2-one
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CID 437553

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-benzylsulfanyl-3-methyl-4-(2-methylpropyl)azetidin-2-one?
The IUPAC name of 1-benzyl-3-benzylsulfanyl-3-methyl-4-(2-methylpropyl)azetidin-2-one (CID 14416382) is 1-benzyl-3-benzylsulfanyl-3-methyl-4-(2-methylpropyl)azetidin-2-one.
What is the SMILES notation for 1-benzyl-3-benzylsulfanyl-3-methyl-4-(2-methylpropyl)azetidin-2-one?
The canonical SMILES for 1-benzyl-3-benzylsulfanyl-3-methyl-4-(2-methylpropyl)azetidin-2-one is CC(C)CC1N(Cc2ccccc2)C(=O)C1(C)SCc1ccccc1.
What is the InChIKey of 1-benzyl-3-benzylsulfanyl-3-methyl-4-(2-methylpropyl)azetidin-2-one?
The InChIKey is MTGHPFPOFGLIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NOS/c1-17(2)14-20-22(3,25-16-19-12-8-5-9-13-19)21(24)23(20)15-18-10-6-4-7-11-18/h4-13,17,20H,14-16H2,1-3H3.
What are the key properties of 1-benzyl-3-benzylsulfanyl-3-methyl-4-(2-methylpropyl)azetidin-2-one?
1-benzyl-3-benzylsulfanyl-3-methyl-4-(2-methylpropyl)azetidin-2-one has a molecular weight of 353.53 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-benzylsulfanyl-3-methyl-4-(2-methylpropyl)azetidin-2-one is sourced from PubChem (CID 14416382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).