1-octyl-2-sulfanylideneazocan-4-one

C15H27NOS — CID 101180232

IUPAC1-octyl-2-sulfanylideneazocan-4-one
SMILESCCCCCCCCN1CCCCC(=O)CC1=S
InChIInChI=1S/C15H27NOS/c1-2-3-4-5-6-8-11-16-12-9-7-10-14(17)13-15(16)18/h2-13H2,1H3
InChIKeyFTVFONGVJAKCAZ-UHFFFAOYSA-N
MW269.45 g/mol
LogP4.12
Rot. Bonds7

About 1-octyl-2-sulfanylideneazocan-4-one

1-octyl-2-sulfanylideneazocan-4-one (PubChem CID 101180232) has the molecular formula C15H27NOS and a molecular weight of 269.45 g/mol. Its IUPAC name is 1-octyl-2-sulfanylideneazocan-4-one.

Molecular Properties

Compound Name1-octyl-2-sulfanylideneazocan-4-one
PubChem CID101180232
Molecular FormulaC15H27NOS
Molecular Weight269.45 g/mol
Exact Mass269.18
IUPAC Name1-octyl-2-sulfanylideneazocan-4-one
SMILESCCCCCCCCN1CCCCC(=O)CC1=S
InChIInChI=1S/C15H27NOS/c1-2-3-4-5-6-8-11-16-12-9-7-10-14(17)13-15(16)18/h2-13H2,1H3
InChIKeyFTVFONGVJAKCAZ-UHFFFAOYSA-N
XLogP4.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-octyl-2-sulfanylideneazocan-4-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 1-octyl-2-sulfanylideneazocan-4-one?
The IUPAC name of 1-octyl-2-sulfanylideneazocan-4-one (CID 101180232) is 1-octyl-2-sulfanylideneazocan-4-one.
What is the SMILES notation for 1-octyl-2-sulfanylideneazocan-4-one?
The canonical SMILES for 1-octyl-2-sulfanylideneazocan-4-one is CCCCCCCCN1CCCCC(=O)CC1=S.
What is the InChIKey of 1-octyl-2-sulfanylideneazocan-4-one?
The InChIKey is FTVFONGVJAKCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NOS/c1-2-3-4-5-6-8-11-16-12-9-7-10-14(17)13-15(16)18/h2-13H2,1H3.
What are the key properties of 1-octyl-2-sulfanylideneazocan-4-one?
1-octyl-2-sulfanylideneazocan-4-one has a molecular weight of 269.45 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-2-sulfanylideneazocan-4-one is sourced from PubChem (CID 101180232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).