4-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide

C9H16O3S — CID 176603760

IUPAC4-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide
SMILESC/C=C/OCC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H16O3S/c1-2-5-12-8-9-3-6-13(10,11)7-4-9/h2,5,9H,3-4,6-8H2,1H3/b5-2+
InChIKeyFJKPIHKQULOICY-GORDUTHDSA-N
MW204.29 g/mol
LogP1.36
Rot. Bonds3

About 4-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide

4-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide (PubChem CID 176603760) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 4-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide
PubChem CID176603760
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name4-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide
SMILESC/C=C/OCC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H16O3S/c1-2-5-12-8-9-3-6-13(10,11)7-4-9/h2,5,9H,3-4,6-8H2,1H3/b5-2+
InChIKeyFJKPIHKQULOICY-GORDUTHDSA-N
XLogP1.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.36
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 4-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide?
The IUPAC name of 4-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide (CID 176603760) is 4-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide?
The canonical SMILES for 4-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide is C/C=C/OCC1CCS(=O)(=O)CC1.
What is the InChIKey of 4-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide?
The InChIKey is FJKPIHKQULOICY-GORDUTHDSA-N. The full InChI is InChI=1S/C9H16O3S/c1-2-5-12-8-9-3-6-13(10,11)7-4-9/h2,5,9H,3-4,6-8H2,1H3/b5-2+.
What are the key properties of 4-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide?
4-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide has a molecular weight of 204.29 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide is sourced from PubChem (CID 176603760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).