1-benzyl-3-(1-hydroxyethyl)-4-(1-phenylsulfanylpropan-2-yl)azetidin-2-one

C21H25NO2S — CID 67834008

IUPAC1-benzyl-3-(1-hydroxyethyl)-4-(1-phenylsulfanylpropan-2-yl)azetidin-2-one
SMILESCC(O)C1C(=O)N(Cc2ccccc2)C1C(C)CSc1ccccc1
InChIInChI=1S/C21H25NO2S/c1-15(14-25-18-11-7-4-8-12-18)20-19(16(2)23)21(24)22(20)13-17-9-5-3-6-10-17/h3-12,15-16,19-20,23H,13-14H2,1-2H3
InChIKeyBWERRNARRFKRHM-UHFFFAOYSA-N
MW355.50 g/mol
LogP3.82
Rot. Bonds7

About 1-benzyl-3-(1-hydroxyethyl)-4-(1-phenylsulfanylpropan-2-yl)azetidin-2-one

1-benzyl-3-(1-hydroxyethyl)-4-(1-phenylsulfanylpropan-2-yl)azetidin-2-one (PubChem CID 67834008) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is 1-benzyl-3-(1-hydroxyethyl)-4-(1-phenylsulfanylpropan-2-yl)azetidin-2-one.

Molecular Properties

Compound Name1-benzyl-3-(1-hydroxyethyl)-4-(1-phenylsulfanylpropan-2-yl)azetidin-2-one
PubChem CID67834008
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name1-benzyl-3-(1-hydroxyethyl)-4-(1-phenylsulfanylpropan-2-yl)azetidin-2-one
SMILESCC(O)C1C(=O)N(Cc2ccccc2)C1C(C)CSc1ccccc1
InChIInChI=1S/C21H25NO2S/c1-15(14-25-18-11-7-4-8-12-18)20-19(16(2)23)21(24)22(20)13-17-9-5-3-6-10-17/h3-12,15-16,19-20,23H,13-14H2,1-2H3
InChIKeyBWERRNARRFKRHM-UHFFFAOYSA-N
XLogP3.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(1-hydroxyethyl)-4-(1-phenylsulfanylpropan-2-yl)azetidin-2-one?
The IUPAC name of 1-benzyl-3-(1-hydroxyethyl)-4-(1-phenylsulfanylpropan-2-yl)azetidin-2-one (CID 67834008) is 1-benzyl-3-(1-hydroxyethyl)-4-(1-phenylsulfanylpropan-2-yl)azetidin-2-one.
What is the SMILES notation for 1-benzyl-3-(1-hydroxyethyl)-4-(1-phenylsulfanylpropan-2-yl)azetidin-2-one?
The canonical SMILES for 1-benzyl-3-(1-hydroxyethyl)-4-(1-phenylsulfanylpropan-2-yl)azetidin-2-one is CC(O)C1C(=O)N(Cc2ccccc2)C1C(C)CSc1ccccc1.
What is the InChIKey of 1-benzyl-3-(1-hydroxyethyl)-4-(1-phenylsulfanylpropan-2-yl)azetidin-2-one?
The InChIKey is BWERRNARRFKRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-15(14-25-18-11-7-4-8-12-18)20-19(16(2)23)21(24)22(20)13-17-9-5-3-6-10-17/h3-12,15-16,19-20,23H,13-14H2,1-2H3.
What are the key properties of 1-benzyl-3-(1-hydroxyethyl)-4-(1-phenylsulfanylpropan-2-yl)azetidin-2-one?
1-benzyl-3-(1-hydroxyethyl)-4-(1-phenylsulfanylpropan-2-yl)azetidin-2-one has a molecular weight of 355.50 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(1-hydroxyethyl)-4-(1-phenylsulfanylpropan-2-yl)azetidin-2-one is sourced from PubChem (CID 67834008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).