4-(3-ethenoxypropyl)-4-ethylthiepane 1,1-dioxide

C13H24O3S — CID 176603823

IUPAC4-(3-ethenoxypropyl)-4-ethylthiepane 1,1-dioxide
SMILESC=COCCCC1(CC)CCCS(=O)(=O)CC1
InChIInChI=1S/C13H24O3S/c1-3-13(7-5-10-16-4-2)8-6-11-17(14,15)12-9-13/h4H,2-3,5-12H2,1H3
InChIKeyFXPFXHIZOVZDQJ-UHFFFAOYSA-N
MW260.40 g/mol
LogP2.92
Rot. Bonds6

About 4-(3-ethenoxypropyl)-4-ethylthiepane 1,1-dioxide

4-(3-ethenoxypropyl)-4-ethylthiepane 1,1-dioxide (PubChem CID 176603823) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is 4-(3-ethenoxypropyl)-4-ethylthiepane 1,1-dioxide.

Molecular Properties

Compound Name4-(3-ethenoxypropyl)-4-ethylthiepane 1,1-dioxide
PubChem CID176603823
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Name4-(3-ethenoxypropyl)-4-ethylthiepane 1,1-dioxide
SMILESC=COCCCC1(CC)CCCS(=O)(=O)CC1
InChIInChI=1S/C13H24O3S/c1-3-13(7-5-10-16-4-2)8-6-11-17(14,15)12-9-13/h4H,2-3,5-12H2,1H3
InChIKeyFXPFXHIZOVZDQJ-UHFFFAOYSA-N
XLogP2.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 52.92
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-ethenoxypropyl)-4-ethylthiepane 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-ethenoxypropyl)-4-ethylthiepane 1,1-dioxide?
The IUPAC name of 4-(3-ethenoxypropyl)-4-ethylthiepane 1,1-dioxide (CID 176603823) is 4-(3-ethenoxypropyl)-4-ethylthiepane 1,1-dioxide.
What is the SMILES notation for 4-(3-ethenoxypropyl)-4-ethylthiepane 1,1-dioxide?
The canonical SMILES for 4-(3-ethenoxypropyl)-4-ethylthiepane 1,1-dioxide is C=COCCCC1(CC)CCCS(=O)(=O)CC1.
What is the InChIKey of 4-(3-ethenoxypropyl)-4-ethylthiepane 1,1-dioxide?
The InChIKey is FXPFXHIZOVZDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-3-13(7-5-10-16-4-2)8-6-11-17(14,15)12-9-13/h4H,2-3,5-12H2,1H3.
What are the key properties of 4-(3-ethenoxypropyl)-4-ethylthiepane 1,1-dioxide?
4-(3-ethenoxypropyl)-4-ethylthiepane 1,1-dioxide has a molecular weight of 260.40 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethenoxypropyl)-4-ethylthiepane 1,1-dioxide is sourced from PubChem (CID 176603823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).