1-[4-[[4-(4-sulfanylbutoxy)phenyl]diazenyl]phenyl]ethanone

C18H20N2O2S — CID 132517146

IUPAC1-[4-[[4-(4-sulfanylbutoxy)phenyl]diazenyl]phenyl]ethanone
SMILESCC(=O)c1ccc(/N=N/c2ccc(OCCCCS)cc2)cc1
InChIInChI=1S/C18H20N2O2S/c1-14(21)15-4-6-16(7-5-15)19-20-17-8-10-18(11-9-17)22-12-2-3-13-23/h4-11,23H,2-3,12-13H2,1H3/b20-19+
InChIKeyKYJSCPJILJSYNY-FMQUCBEESA-N
MW328.44 g/mol
LogP5.39
Rot. Bonds8

About 1-[4-[[4-(4-sulfanylbutoxy)phenyl]diazenyl]phenyl]ethanone

1-[4-[[4-(4-sulfanylbutoxy)phenyl]diazenyl]phenyl]ethanone (PubChem CID 132517146) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-[4-[[4-(4-sulfanylbutoxy)phenyl]diazenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(4-sulfanylbutoxy)phenyl]diazenyl]phenyl]ethanone
PubChem CID132517146
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name1-[4-[[4-(4-sulfanylbutoxy)phenyl]diazenyl]phenyl]ethanone
SMILESCC(=O)c1ccc(/N=N/c2ccc(OCCCCS)cc2)cc1
InChIInChI=1S/C18H20N2O2S/c1-14(21)15-4-6-16(7-5-15)19-20-17-8-10-18(11-9-17)22-12-2-3-13-23/h4-11,23H,2-3,12-13H2,1H3/b20-19+
InChIKeyKYJSCPJILJSYNY-FMQUCBEESA-N
XLogP5.39
TPSA51.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.44
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[4-[[4-(4-sulfanylbutoxy)phenyl]diazenyl]phenyl]ethanone 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 1-[4-[[4-(4-sulfanylbutoxy)phenyl]diazenyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[4-(4-sulfanylbutoxy)phenyl]diazenyl]phenyl]ethanone (CID 132517146) is 1-[4-[[4-(4-sulfanylbutoxy)phenyl]diazenyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-(4-sulfanylbutoxy)phenyl]diazenyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4-(4-sulfanylbutoxy)phenyl]diazenyl]phenyl]ethanone is CC(=O)c1ccc(/N=N/c2ccc(OCCCCS)cc2)cc1.
What is the InChIKey of 1-[4-[[4-(4-sulfanylbutoxy)phenyl]diazenyl]phenyl]ethanone?
The InChIKey is KYJSCPJILJSYNY-FMQUCBEESA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-14(21)15-4-6-16(7-5-15)19-20-17-8-10-18(11-9-17)22-12-2-3-13-23/h4-11,23H,2-3,12-13H2,1H3/b20-19+.
What are the key properties of 1-[4-[[4-(4-sulfanylbutoxy)phenyl]diazenyl]phenyl]ethanone?
1-[4-[[4-(4-sulfanylbutoxy)phenyl]diazenyl]phenyl]ethanone has a molecular weight of 328.44 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(4-sulfanylbutoxy)phenyl]diazenyl]phenyl]ethanone is sourced from PubChem (CID 132517146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).