10-[(E)-hex-2-en-2-yl]phenoxathiin-10-ium

C18H19OS+ — CID 16753912

IUPAC10-[(E)-hex-2-en-2-yl]phenoxathiin-10-ium
SMILESCCC/C=C(\C)[S+]1c2ccccc2Oc2ccccc21
InChIInChI=1S/C18H19OS/c1-3-4-9-14(2)20-17-12-7-5-10-15(17)19-16-11-6-8-13-18(16)20/h5-13H,3-4H2,1-2H3/q+1/b14-9+
InChIKeyPVDKQYXIVYWWSI-NTEUORMPSA-N
MW283.42 g/mol
LogP5.53
Rot. Bonds3

About 10-[(E)-hex-2-en-2-yl]phenoxathiin-10-ium

10-[(E)-hex-2-en-2-yl]phenoxathiin-10-ium (PubChem CID 16753912) has the molecular formula C18H19OS+ and a molecular weight of 283.42 g/mol. Its IUPAC name is 10-[(E)-hex-2-en-2-yl]phenoxathiin-10-ium.

Molecular Properties

Compound Name10-[(E)-hex-2-en-2-yl]phenoxathiin-10-ium
PubChem CID16753912
Molecular FormulaC18H19OS+
Molecular Weight283.42 g/mol
Exact Mass283.12
IUPAC Name10-[(E)-hex-2-en-2-yl]phenoxathiin-10-ium
SMILESCCC/C=C(\C)[S+]1c2ccccc2Oc2ccccc21
InChIInChI=1S/C18H19OS/c1-3-4-9-14(2)20-17-12-7-5-10-15(17)19-16-11-6-8-13-18(16)20/h5-13H,3-4H2,1-2H3/q+1/b14-9+
InChIKeyPVDKQYXIVYWWSI-NTEUORMPSA-N
XLogP5.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.42
LogP ≤ 55.53
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)-hex-2-en-2-yl]phenoxathiin-10-ium?
The IUPAC name of 10-[(E)-hex-2-en-2-yl]phenoxathiin-10-ium (CID 16753912) is 10-[(E)-hex-2-en-2-yl]phenoxathiin-10-ium.
What is the SMILES notation for 10-[(E)-hex-2-en-2-yl]phenoxathiin-10-ium?
The canonical SMILES for 10-[(E)-hex-2-en-2-yl]phenoxathiin-10-ium is CCC/C=C(\C)[S+]1c2ccccc2Oc2ccccc21.
What is the InChIKey of 10-[(E)-hex-2-en-2-yl]phenoxathiin-10-ium?
The InChIKey is PVDKQYXIVYWWSI-NTEUORMPSA-N. The full InChI is InChI=1S/C18H19OS/c1-3-4-9-14(2)20-17-12-7-5-10-15(17)19-16-11-6-8-13-18(16)20/h5-13H,3-4H2,1-2H3/q+1/b14-9+.
What are the key properties of 10-[(E)-hex-2-en-2-yl]phenoxathiin-10-ium?
10-[(E)-hex-2-en-2-yl]phenoxathiin-10-ium has a molecular weight of 283.42 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(E)-hex-2-en-2-yl]phenoxathiin-10-ium is sourced from PubChem (CID 16753912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).