3-prop-2-enylperoxythiolane 1,1-dioxide

C7H12O4S — CID 135235402

IUPAC3-prop-2-enylperoxythiolane 1,1-dioxide
SMILESC=CCOOC1CCS(=O)(=O)C1
InChIInChI=1S/C7H12O4S/c1-2-4-10-11-7-3-5-12(8,9)6-7/h2,7H,1,3-6H2
InChIKeyKDGUNDRZRBIANS-UHFFFAOYSA-N
MW192.24 g/mol
LogP0.31
Rot. Bonds4

About 3-prop-2-enylperoxythiolane 1,1-dioxide

3-prop-2-enylperoxythiolane 1,1-dioxide (PubChem CID 135235402) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is 3-prop-2-enylperoxythiolane 1,1-dioxide.

Molecular Properties

Compound Name3-prop-2-enylperoxythiolane 1,1-dioxide
PubChem CID135235402
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name3-prop-2-enylperoxythiolane 1,1-dioxide
SMILESC=CCOOC1CCS(=O)(=O)C1
InChIInChI=1S/C7H12O4S/c1-2-4-10-11-7-3-5-12(8,9)6-7/h2,7H,1,3-6H2
InChIKeyKDGUNDRZRBIANS-UHFFFAOYSA-N
XLogP0.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 50.31
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enylperoxythiolane 1,1-dioxide?
The IUPAC name of 3-prop-2-enylperoxythiolane 1,1-dioxide (CID 135235402) is 3-prop-2-enylperoxythiolane 1,1-dioxide.
What is the SMILES notation for 3-prop-2-enylperoxythiolane 1,1-dioxide?
The canonical SMILES for 3-prop-2-enylperoxythiolane 1,1-dioxide is C=CCOOC1CCS(=O)(=O)C1.
What is the InChIKey of 3-prop-2-enylperoxythiolane 1,1-dioxide?
The InChIKey is KDGUNDRZRBIANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-2-4-10-11-7-3-5-12(8,9)6-7/h2,7H,1,3-6H2.
What are the key properties of 3-prop-2-enylperoxythiolane 1,1-dioxide?
3-prop-2-enylperoxythiolane 1,1-dioxide has a molecular weight of 192.24 g/mol, XLogP of 0.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylperoxythiolane 1,1-dioxide is sourced from PubChem (CID 135235402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).