4-butylsulfanylazetidin-2-one

C7H13NOS — CID 18781935

IUPAC4-butylsulfanylazetidin-2-one
SMILESCCCCSC1CC(=O)N1
InChIInChI=1S/C7H13NOS/c1-2-3-4-10-7-5-6(9)8-7/h7H,2-5H2,1H3,(H,8,9)
InChIKeyAFMAJLNZTVOARN-UHFFFAOYSA-N
MW159.25 g/mol
LogP1.37
Rot. Bonds4

About 4-butylsulfanylazetidin-2-one

4-butylsulfanylazetidin-2-one (PubChem CID 18781935) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is 4-butylsulfanylazetidin-2-one.

Molecular Properties

Compound Name4-butylsulfanylazetidin-2-one
PubChem CID18781935
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name4-butylsulfanylazetidin-2-one
SMILESCCCCSC1CC(=O)N1
InChIInChI=1S/C7H13NOS/c1-2-3-4-10-7-5-6(9)8-7/h7H,2-5H2,1H3,(H,8,9)
InChIKeyAFMAJLNZTVOARN-UHFFFAOYSA-N
XLogP1.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-butylsulfanylazetidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanylazetidin-2-one?
The IUPAC name of 4-butylsulfanylazetidin-2-one (CID 18781935) is 4-butylsulfanylazetidin-2-one.
What is the SMILES notation for 4-butylsulfanylazetidin-2-one?
The canonical SMILES for 4-butylsulfanylazetidin-2-one is CCCCSC1CC(=O)N1.
What is the InChIKey of 4-butylsulfanylazetidin-2-one?
The InChIKey is AFMAJLNZTVOARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS/c1-2-3-4-10-7-5-6(9)8-7/h7H,2-5H2,1H3,(H,8,9).
What are the key properties of 4-butylsulfanylazetidin-2-one?
4-butylsulfanylazetidin-2-one has a molecular weight of 159.25 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanylazetidin-2-one is sourced from PubChem (CID 18781935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).