10-[(E)-oct-4-en-4-yl]phenoxathiin-10-ium

C20H23OS+ — CID 16755093

IUPAC10-[(E)-oct-4-en-4-yl]phenoxathiin-10-ium
SMILESCCC/C=C(\CCC)[S+]1c2ccccc2Oc2ccccc21
InChIInChI=1S/C20H23OS/c1-3-5-11-16(10-4-2)22-19-14-8-6-12-17(19)21-18-13-7-9-15-20(18)22/h6-9,11-15H,3-5,10H2,1-2H3/q+1/b16-11+
InChIKeySFTWXNVLGNQXIJ-LFIBNONCSA-N
MW311.47 g/mol
LogP6.31
Rot. Bonds5

About 10-[(E)-oct-4-en-4-yl]phenoxathiin-10-ium

10-[(E)-oct-4-en-4-yl]phenoxathiin-10-ium (PubChem CID 16755093) has the molecular formula C20H23OS+ and a molecular weight of 311.47 g/mol. Its IUPAC name is 10-[(E)-oct-4-en-4-yl]phenoxathiin-10-ium.

Molecular Properties

Compound Name10-[(E)-oct-4-en-4-yl]phenoxathiin-10-ium
PubChem CID16755093
Molecular FormulaC20H23OS+
Molecular Weight311.47 g/mol
Exact Mass311.15
IUPAC Name10-[(E)-oct-4-en-4-yl]phenoxathiin-10-ium
SMILESCCC/C=C(\CCC)[S+]1c2ccccc2Oc2ccccc21
InChIInChI=1S/C20H23OS/c1-3-5-11-16(10-4-2)22-19-14-8-6-12-17(19)21-18-13-7-9-15-20(18)22/h6-9,11-15H,3-5,10H2,1-2H3/q+1/b16-11+
InChIKeySFTWXNVLGNQXIJ-LFIBNONCSA-N
XLogP6.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[(E)-oct-4-en-4-yl]phenoxathiin-10-ium?
The IUPAC name of 10-[(E)-oct-4-en-4-yl]phenoxathiin-10-ium (CID 16755093) is 10-[(E)-oct-4-en-4-yl]phenoxathiin-10-ium.
What is the SMILES notation for 10-[(E)-oct-4-en-4-yl]phenoxathiin-10-ium?
The canonical SMILES for 10-[(E)-oct-4-en-4-yl]phenoxathiin-10-ium is CCC/C=C(\CCC)[S+]1c2ccccc2Oc2ccccc21.
What is the InChIKey of 10-[(E)-oct-4-en-4-yl]phenoxathiin-10-ium?
The InChIKey is SFTWXNVLGNQXIJ-LFIBNONCSA-N. The full InChI is InChI=1S/C20H23OS/c1-3-5-11-16(10-4-2)22-19-14-8-6-12-17(19)21-18-13-7-9-15-20(18)22/h6-9,11-15H,3-5,10H2,1-2H3/q+1/b16-11+.
What are the key properties of 10-[(E)-oct-4-en-4-yl]phenoxathiin-10-ium?
10-[(E)-oct-4-en-4-yl]phenoxathiin-10-ium has a molecular weight of 311.47 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(E)-oct-4-en-4-yl]phenoxathiin-10-ium is sourced from PubChem (CID 16755093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).