4-[3-(cyclopentylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide

C16H28O3S — CID 176604441

IUPAC4-[3-(cyclopentylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide
SMILESCCC1(CCCOC=C2CCCC2)CCS(=O)(=O)CC1
InChIInChI=1S/C16H28O3S/c1-2-16(9-12-20(17,18)13-10-16)8-5-11-19-14-15-6-3-4-7-15/h14H,2-13H2,1H3
InChIKeyNAAHVZZUEUEHNN-UHFFFAOYSA-N
MW300.46 g/mol
LogP3.85
Rot. Bonds6

About 4-[3-(cyclopentylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide

4-[3-(cyclopentylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide (PubChem CID 176604441) has the molecular formula C16H28O3S and a molecular weight of 300.46 g/mol. Its IUPAC name is 4-[3-(cyclopentylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide.

Molecular Properties

Compound Name4-[3-(cyclopentylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide
PubChem CID176604441
Molecular FormulaC16H28O3S
Molecular Weight300.46 g/mol
Exact Mass300.18
IUPAC Name4-[3-(cyclopentylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide
SMILESCCC1(CCCOC=C2CCCC2)CCS(=O)(=O)CC1
InChIInChI=1S/C16H28O3S/c1-2-16(9-12-20(17,18)13-10-16)8-5-11-19-14-15-6-3-4-7-15/h14H,2-13H2,1H3
InChIKeyNAAHVZZUEUEHNN-UHFFFAOYSA-N
XLogP3.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.46
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-(cyclopentylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide 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-[3-(cyclopentylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide?
The IUPAC name of 4-[3-(cyclopentylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide (CID 176604441) is 4-[3-(cyclopentylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide.
What is the SMILES notation for 4-[3-(cyclopentylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide?
The canonical SMILES for 4-[3-(cyclopentylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide is CCC1(CCCOC=C2CCCC2)CCS(=O)(=O)CC1.
What is the InChIKey of 4-[3-(cyclopentylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide?
The InChIKey is NAAHVZZUEUEHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3S/c1-2-16(9-12-20(17,18)13-10-16)8-5-11-19-14-15-6-3-4-7-15/h14H,2-13H2,1H3.
What are the key properties of 4-[3-(cyclopentylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide?
4-[3-(cyclopentylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide has a molecular weight of 300.46 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopentylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide is sourced from PubChem (CID 176604441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).