2-[(E)-4-(benzenesulfinyl)-2-methylbut-2-enoxy]oxane

C16H22O3S — CID 11119964

IUPAC2-[(E)-4-(benzenesulfinyl)-2-methylbut-2-enoxy]oxane
SMILESC/C(=C\CS(=O)c1ccccc1)COC1CCCCO1
InChIInChI=1S/C16H22O3S/c1-14(13-19-16-9-5-6-11-18-16)10-12-20(17)15-7-3-2-4-8-15/h2-4,7-8,10,16H,5-6,9,11-13H2,1H3/b14-10+
InChIKeyYLFLSTCZDRBYIJ-GXDHUFHOSA-N
MW294.42 g/mol
LogP3.28
Rot. Bonds6

About 2-[(E)-4-(benzenesulfinyl)-2-methylbut-2-enoxy]oxane

2-[(E)-4-(benzenesulfinyl)-2-methylbut-2-enoxy]oxane (PubChem CID 11119964) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-[(E)-4-(benzenesulfinyl)-2-methylbut-2-enoxy]oxane.

Molecular Properties

Compound Name2-[(E)-4-(benzenesulfinyl)-2-methylbut-2-enoxy]oxane
PubChem CID11119964
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name2-[(E)-4-(benzenesulfinyl)-2-methylbut-2-enoxy]oxane
SMILESC/C(=C\CS(=O)c1ccccc1)COC1CCCCO1
InChIInChI=1S/C16H22O3S/c1-14(13-19-16-9-5-6-11-18-16)10-12-20(17)15-7-3-2-4-8-15/h2-4,7-8,10,16H,5-6,9,11-13H2,1H3/b14-10+
InChIKeyYLFLSTCZDRBYIJ-GXDHUFHOSA-N
XLogP3.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-(benzenesulfinyl)-2-methylbut-2-enoxy]oxane?
The IUPAC name of 2-[(E)-4-(benzenesulfinyl)-2-methylbut-2-enoxy]oxane (CID 11119964) is 2-[(E)-4-(benzenesulfinyl)-2-methylbut-2-enoxy]oxane.
What is the SMILES notation for 2-[(E)-4-(benzenesulfinyl)-2-methylbut-2-enoxy]oxane?
The canonical SMILES for 2-[(E)-4-(benzenesulfinyl)-2-methylbut-2-enoxy]oxane is C/C(=C\CS(=O)c1ccccc1)COC1CCCCO1.
What is the InChIKey of 2-[(E)-4-(benzenesulfinyl)-2-methylbut-2-enoxy]oxane?
The InChIKey is YLFLSTCZDRBYIJ-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H22O3S/c1-14(13-19-16-9-5-6-11-18-16)10-12-20(17)15-7-3-2-4-8-15/h2-4,7-8,10,16H,5-6,9,11-13H2,1H3/b14-10+.
What are the key properties of 2-[(E)-4-(benzenesulfinyl)-2-methylbut-2-enoxy]oxane?
2-[(E)-4-(benzenesulfinyl)-2-methylbut-2-enoxy]oxane has a molecular weight of 294.42 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-(benzenesulfinyl)-2-methylbut-2-enoxy]oxane is sourced from PubChem (CID 11119964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).