4-benzylsulfinyl-1-[1-[6-(4-chlorophenyl)-6-oxohexoxy]propan-2-yl]azetidin-2-one

C25H30ClNO4S — CID 67610416

IUPAC4-benzylsulfinyl-1-[1-[6-(4-chlorophenyl)-6-oxohexoxy]propan-2-yl]azetidin-2-one
SMILESCC(COCCCCCC(=O)c1ccc(Cl)cc1)N1C(=O)CC1S(=O)Cc1ccccc1
InChIInChI=1S/C25H30ClNO4S/c1-19(27-24(29)16-25(27)32(30)18-20-8-4-2-5-9-20)17-31-15-7-3-6-10-23(28)21-11-13-22(26)14-12-21/h2,4-5,8-9,11-14,19,25H,3,6-7,10,15-18H2,1H3
InChIKeyAKLFHLHUNDKSLV-UHFFFAOYSA-N
MW476.04 g/mol
LogP5.00
Rot. Bonds13

About 4-benzylsulfinyl-1-[1-[6-(4-chlorophenyl)-6-oxohexoxy]propan-2-yl]azetidin-2-one

4-benzylsulfinyl-1-[1-[6-(4-chlorophenyl)-6-oxohexoxy]propan-2-yl]azetidin-2-one (PubChem CID 67610416) has the molecular formula C25H30ClNO4S and a molecular weight of 476.04 g/mol. Its IUPAC name is 4-benzylsulfinyl-1-[1-[6-(4-chlorophenyl)-6-oxohexoxy]propan-2-yl]azetidin-2-one.

Molecular Properties

Compound Name4-benzylsulfinyl-1-[1-[6-(4-chlorophenyl)-6-oxohexoxy]propan-2-yl]azetidin-2-one
PubChem CID67610416
Molecular FormulaC25H30ClNO4S
Molecular Weight476.04 g/mol
Exact Mass475.16
IUPAC Name4-benzylsulfinyl-1-[1-[6-(4-chlorophenyl)-6-oxohexoxy]propan-2-yl]azetidin-2-one
SMILESCC(COCCCCCC(=O)c1ccc(Cl)cc1)N1C(=O)CC1S(=O)Cc1ccccc1
InChIInChI=1S/C25H30ClNO4S/c1-19(27-24(29)16-25(27)32(30)18-20-8-4-2-5-9-20)17-31-15-7-3-6-10-23(28)21-11-13-22(26)14-12-21/h2,4-5,8-9,11-14,19,25H,3,6-7,10,15-18H2,1H3
InChIKeyAKLFHLHUNDKSLV-UHFFFAOYSA-N
XLogP5.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.04
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfinyl-1-[1-[6-(4-chlorophenyl)-6-oxohexoxy]propan-2-yl]azetidin-2-one?
The IUPAC name of 4-benzylsulfinyl-1-[1-[6-(4-chlorophenyl)-6-oxohexoxy]propan-2-yl]azetidin-2-one (CID 67610416) is 4-benzylsulfinyl-1-[1-[6-(4-chlorophenyl)-6-oxohexoxy]propan-2-yl]azetidin-2-one.
What is the SMILES notation for 4-benzylsulfinyl-1-[1-[6-(4-chlorophenyl)-6-oxohexoxy]propan-2-yl]azetidin-2-one?
The canonical SMILES for 4-benzylsulfinyl-1-[1-[6-(4-chlorophenyl)-6-oxohexoxy]propan-2-yl]azetidin-2-one is CC(COCCCCCC(=O)c1ccc(Cl)cc1)N1C(=O)CC1S(=O)Cc1ccccc1.
What is the InChIKey of 4-benzylsulfinyl-1-[1-[6-(4-chlorophenyl)-6-oxohexoxy]propan-2-yl]azetidin-2-one?
The InChIKey is AKLFHLHUNDKSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClNO4S/c1-19(27-24(29)16-25(27)32(30)18-20-8-4-2-5-9-20)17-31-15-7-3-6-10-23(28)21-11-13-22(26)14-12-21/h2,4-5,8-9,11-14,19,25H,3,6-7,10,15-18H2,1H3.
What are the key properties of 4-benzylsulfinyl-1-[1-[6-(4-chlorophenyl)-6-oxohexoxy]propan-2-yl]azetidin-2-one?
4-benzylsulfinyl-1-[1-[6-(4-chlorophenyl)-6-oxohexoxy]propan-2-yl]azetidin-2-one has a molecular weight of 476.04 g/mol, XLogP of 5.00, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfinyl-1-[1-[6-(4-chlorophenyl)-6-oxohexoxy]propan-2-yl]azetidin-2-one is sourced from PubChem (CID 67610416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).