10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium

C18H17OS+ — CID 16753634

IUPAC10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium
SMILESC=CC/C=C(/C)[S+]1c2ccccc2Oc2ccccc21
InChIInChI=1S/C18H17OS/c1-3-4-9-14(2)20-17-12-7-5-10-15(17)19-16-11-6-8-13-18(16)20/h3,5-13H,1,4H2,2H3/q+1/b14-9-
InChIKeyFAMMGTCXWJNNGO-ZROIWOOFSA-N
MW281.40 g/mol
LogP5.31
Rot. Bonds3

About 10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium

10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium (PubChem CID 16753634) has the molecular formula C18H17OS+ and a molecular weight of 281.40 g/mol. Its IUPAC name is 10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium.

Molecular Properties

Compound Name10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium
PubChem CID16753634
Molecular FormulaC18H17OS+
Molecular Weight281.40 g/mol
Exact Mass281.10
IUPAC Name10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium
SMILESC=CC/C=C(/C)[S+]1c2ccccc2Oc2ccccc21
InChIInChI=1S/C18H17OS/c1-3-4-9-14(2)20-17-12-7-5-10-15(17)19-16-11-6-8-13-18(16)20/h3,5-13H,1,4H2,2H3/q+1/b14-9-
InChIKeyFAMMGTCXWJNNGO-ZROIWOOFSA-N
XLogP5.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.40
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium hexafluorophosphate
CID 16753633
10-[(E)-hex-2-en-2-yl]phenoxathiin-10-ium
CID 16753912
10-[(Z)-pent-2-en-2-yl]phenoxathiin-10-ium hexafluorophosphate
CID 16753820
10-[(E)-oct-4-en-4-yl]phenoxathiin-10-ium
CID 16755093
10-[(E)-6-phenoxathiin-10-ium-10-yldec-5-en-5-yl]phenoxathiin-10-ium
CID 11343049
10-[(Z)-hex-2-en-3-yl]phenoxathiin-10-ium hexafluorophosphate
CID 16755082
5-[(Z)-pent-2-en-2-yl]thianthren-5-ium
CID 11749454
10-(1-phenoxathiin-10-ium-10-ylhex-5-en-2-yl)phenoxathiin-10-ium dihexafluorophosphate
CID 16754901
(2Z)-hexa-2,5-dien-2-ol
CID 102117953
2-methylprop-1-ene;prop-2-enylbenzene
CID 142174904
tris(dibenzo-p-dioxin);heptakis(N,N-dimethylethanamine);ethane
CID 160928703
2-[(3Z)-3-methylhepta-3,6-dienyl]phenol
CID 135084324

Frequently Asked Questions

What is the IUPAC name of 10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium?
The IUPAC name of 10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium (CID 16753634) is 10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium.
What is the SMILES notation for 10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium?
The canonical SMILES for 10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium is C=CC/C=C(/C)[S+]1c2ccccc2Oc2ccccc21.
What is the InChIKey of 10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium?
The InChIKey is FAMMGTCXWJNNGO-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H17OS/c1-3-4-9-14(2)20-17-12-7-5-10-15(17)19-16-11-6-8-13-18(16)20/h3,5-13H,1,4H2,2H3/q+1/b14-9-.
What are the key properties of 10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium?
10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium has a molecular weight of 281.40 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium is sourced from PubChem (CID 16753634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).