3-[(E)-prop-1-enoxy]thiolane 1,1-dioxide

C7H12O3S — CID 67733786

IUPAC3-[(E)-prop-1-enoxy]thiolane 1,1-dioxide
SMILESC/C=C/OC1CCS(=O)(=O)C1
InChIInChI=1S/C7H12O3S/c1-2-4-10-7-3-5-11(8,9)6-7/h2,4,7H,3,5-6H2,1H3/b4-2+
InChIKeyLJVSIGORDXXXJO-DUXPYHPUSA-N
MW176.24 g/mol
LogP0.72
Rot. Bonds2

About 3-[(E)-prop-1-enoxy]thiolane 1,1-dioxide

3-[(E)-prop-1-enoxy]thiolane 1,1-dioxide (PubChem CID 67733786) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 3-[(E)-prop-1-enoxy]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[(E)-prop-1-enoxy]thiolane 1,1-dioxide
PubChem CID67733786
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name3-[(E)-prop-1-enoxy]thiolane 1,1-dioxide
SMILESC/C=C/OC1CCS(=O)(=O)C1
InChIInChI=1S/C7H12O3S/c1-2-4-10-7-3-5-11(8,9)6-7/h2,4,7H,3,5-6H2,1H3/b4-2+
InChIKeyLJVSIGORDXXXJO-DUXPYHPUSA-N
XLogP0.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-prop-1-enoxy]thiolane 1,1-dioxide?
The IUPAC name of 3-[(E)-prop-1-enoxy]thiolane 1,1-dioxide (CID 67733786) is 3-[(E)-prop-1-enoxy]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[(E)-prop-1-enoxy]thiolane 1,1-dioxide?
The canonical SMILES for 3-[(E)-prop-1-enoxy]thiolane 1,1-dioxide is C/C=C/OC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(E)-prop-1-enoxy]thiolane 1,1-dioxide?
The InChIKey is LJVSIGORDXXXJO-DUXPYHPUSA-N. The full InChI is InChI=1S/C7H12O3S/c1-2-4-10-7-3-5-11(8,9)6-7/h2,4,7H,3,5-6H2,1H3/b4-2+.
What are the key properties of 3-[(E)-prop-1-enoxy]thiolane 1,1-dioxide?
3-[(E)-prop-1-enoxy]thiolane 1,1-dioxide has a molecular weight of 176.24 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-prop-1-enoxy]thiolane 1,1-dioxide is sourced from PubChem (CID 67733786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).