5-(dithiolan-3-yl)-1-(3-phenylazepan-1-yl)pentan-1-one

C20H29NOS2 — CID 121017043

IUPAC5-(dithiolan-3-yl)-1-(3-phenylazepan-1-yl)pentan-1-one
SMILESO=C(CCCCC1CCSS1)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C20H29NOS2/c22-20(12-5-4-11-19-13-15-23-24-19)21-14-7-6-10-18(16-21)17-8-2-1-3-9-17/h1-3,8-9,18-19H,4-7,10-16H2
InChIKeyZYLICKVHXAYMDM-UHFFFAOYSA-N
MW363.59 g/mol
LogP5.50
Rot. Bonds6

About 5-(dithiolan-3-yl)-1-(3-phenylazepan-1-yl)pentan-1-one

5-(dithiolan-3-yl)-1-(3-phenylazepan-1-yl)pentan-1-one (PubChem CID 121017043) has the molecular formula C20H29NOS2 and a molecular weight of 363.59 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-1-(3-phenylazepan-1-yl)pentan-1-one.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-1-(3-phenylazepan-1-yl)pentan-1-one
PubChem CID121017043
Molecular FormulaC20H29NOS2
Molecular Weight363.59 g/mol
Exact Mass363.17
IUPAC Name5-(dithiolan-3-yl)-1-(3-phenylazepan-1-yl)pentan-1-one
SMILESO=C(CCCCC1CCSS1)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C20H29NOS2/c22-20(12-5-4-11-19-13-15-23-24-19)21-14-7-6-10-18(16-21)17-8-2-1-3-9-17/h1-3,8-9,18-19H,4-7,10-16H2
InChIKeyZYLICKVHXAYMDM-UHFFFAOYSA-N
XLogP5.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.59
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(dithiolan-3-yl)-1-(3-phenylazepan-1-yl)pentan-1-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 5-(dithiolan-3-yl)-1-(3-phenylazepan-1-yl)pentan-1-one?
The IUPAC name of 5-(dithiolan-3-yl)-1-(3-phenylazepan-1-yl)pentan-1-one (CID 121017043) is 5-(dithiolan-3-yl)-1-(3-phenylazepan-1-yl)pentan-1-one.
What is the SMILES notation for 5-(dithiolan-3-yl)-1-(3-phenylazepan-1-yl)pentan-1-one?
The canonical SMILES for 5-(dithiolan-3-yl)-1-(3-phenylazepan-1-yl)pentan-1-one is O=C(CCCCC1CCSS1)N1CCCCC(c2ccccc2)C1.
What is the InChIKey of 5-(dithiolan-3-yl)-1-(3-phenylazepan-1-yl)pentan-1-one?
The InChIKey is ZYLICKVHXAYMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NOS2/c22-20(12-5-4-11-19-13-15-23-24-19)21-14-7-6-10-18(16-21)17-8-2-1-3-9-17/h1-3,8-9,18-19H,4-7,10-16H2.
What are the key properties of 5-(dithiolan-3-yl)-1-(3-phenylazepan-1-yl)pentan-1-one?
5-(dithiolan-3-yl)-1-(3-phenylazepan-1-yl)pentan-1-one has a molecular weight of 363.59 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)-1-(3-phenylazepan-1-yl)pentan-1-one is sourced from PubChem (CID 121017043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).