3-ethylperoxyprop-1-ene;sulfuric acid

C5H12O6S — CID 87680913

IUPAC3-ethylperoxyprop-1-ene;sulfuric acid
SMILESC=CCOOCC.O=S(=O)(O)O
InChIInChI=1S/C5H10O2.H2O4S/c1-3-5-7-6-4-2;1-5(2,3)4/h3H,1,4-5H2,2H3;(H2,1,2,3,4)
InChIKeyRHJATOIWBQWCBR-UHFFFAOYSA-N
MW200.21 g/mol
LogP0.49
Rot. Bonds4

About 3-ethylperoxyprop-1-ene;sulfuric acid

3-ethylperoxyprop-1-ene;sulfuric acid (PubChem CID 87680913) has the molecular formula C5H12O6S and a molecular weight of 200.21 g/mol. Its IUPAC name is 3-ethylperoxyprop-1-ene;sulfuric acid.

Molecular Properties

Compound Name3-ethylperoxyprop-1-ene;sulfuric acid
PubChem CID87680913
Molecular FormulaC5H12O6S
Molecular Weight200.21 g/mol
Exact Mass200.04
IUPAC Name3-ethylperoxyprop-1-ene;sulfuric acid
SMILESC=CCOOCC.O=S(=O)(O)O
InChIInChI=1S/C5H10O2.H2O4S/c1-3-5-7-6-4-2;1-5(2,3)4/h3H,1,4-5H2,2H3;(H2,1,2,3,4)
InChIKeyRHJATOIWBQWCBR-UHFFFAOYSA-N
XLogP0.49
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-ethylperoxyprop-1-ene;sulfuric acid 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 3-ethylperoxyprop-1-ene;sulfuric acid?
The IUPAC name of 3-ethylperoxyprop-1-ene;sulfuric acid (CID 87680913) is 3-ethylperoxyprop-1-ene;sulfuric acid.
What is the SMILES notation for 3-ethylperoxyprop-1-ene;sulfuric acid?
The canonical SMILES for 3-ethylperoxyprop-1-ene;sulfuric acid is C=CCOOCC.O=S(=O)(O)O.
What is the InChIKey of 3-ethylperoxyprop-1-ene;sulfuric acid?
The InChIKey is RHJATOIWBQWCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.H2O4S/c1-3-5-7-6-4-2;1-5(2,3)4/h3H,1,4-5H2,2H3;(H2,1,2,3,4).
What are the key properties of 3-ethylperoxyprop-1-ene;sulfuric acid?
3-ethylperoxyprop-1-ene;sulfuric acid has a molecular weight of 200.21 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylperoxyprop-1-ene;sulfuric acid is sourced from PubChem (CID 87680913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).