10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thianthren-10-ium 5-oxide

C22H21O2S2+ — CID 58711380

IUPAC10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thianthren-10-ium 5-oxide
SMILESCC(C)(C)Oc1ccc([S+]2c3ccccc3S(=O)c3ccccc32)cc1
InChIInChI=1S/C22H21O2S2/c1-22(2,3)24-16-12-14-17(15-13-16)25-18-8-4-6-10-20(18)26(23)21-11-7-5-9-19(21)25/h4-15H,1-3H3/q+1
InChIKeyGDVMUMUBAIZVGS-UHFFFAOYSA-N
MW381.54 g/mol
LogP5.44
Rot. Bonds2

About 10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thianthren-10-ium 5-oxide

10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thianthren-10-ium 5-oxide (PubChem CID 58711380) has the molecular formula C22H21O2S2+ and a molecular weight of 381.54 g/mol. Its IUPAC name is 10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thianthren-10-ium 5-oxide.

Molecular Properties

Compound Name10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thianthren-10-ium 5-oxide
PubChem CID58711380
Molecular FormulaC22H21O2S2+
Molecular Weight381.54 g/mol
Exact Mass381.10
IUPAC Name10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thianthren-10-ium 5-oxide
SMILESCC(C)(C)Oc1ccc([S+]2c3ccccc3S(=O)c3ccccc32)cc1
InChIInChI=1S/C22H21O2S2/c1-22(2,3)24-16-12-14-17(15-13-16)25-18-8-4-6-10-20(18)26(23)21-11-7-5-9-19(21)25/h4-15H,1-3H3/q+1
InChIKeyGDVMUMUBAIZVGS-UHFFFAOYSA-N
XLogP5.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.54
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-(4-methylsulfonylphenyl)thianthren-10-ium 5-oxide
CID 58711377
10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thioxanthen-10-ium-9-one
CID 140644207
2-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]benzaldehyde
CID 11460181
ethane;methane;(2-methylpropan-2-yl)oxybenzene
CID 159885563
ethane;methane;(2-methylpropan-2-yl)oxybenzene
CID 161423888
1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 153455633
tert-butyl [4-(10H-phenothiazin-5-ium-5-yl)phenyl] carbonate
CID 164717635
tert-butyl (4-phenoxathiin-10-ium-10-ylphenyl) carbonate
CID 164717697
(2-methylpropan-2-yl)oxybenzene;propane
CID 169265117
1-[4-(benzenesulfonyl)phenoxy]-4-[(2-methylpropan-2-yl)oxy]benzene
CID 155030070
1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene
CID 70933188
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium
CID 140816185

Frequently Asked Questions

What is the IUPAC name of 10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thianthren-10-ium 5-oxide?
The IUPAC name of 10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thianthren-10-ium 5-oxide (CID 58711380) is 10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thianthren-10-ium 5-oxide.
What is the SMILES notation for 10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thianthren-10-ium 5-oxide?
The canonical SMILES for 10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thianthren-10-ium 5-oxide is CC(C)(C)Oc1ccc([S+]2c3ccccc3S(=O)c3ccccc32)cc1.
What is the InChIKey of 10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thianthren-10-ium 5-oxide?
The InChIKey is GDVMUMUBAIZVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21O2S2/c1-22(2,3)24-16-12-14-17(15-13-16)25-18-8-4-6-10-20(18)26(23)21-11-7-5-9-19(21)25/h4-15H,1-3H3/q+1.
What are the key properties of 10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thianthren-10-ium 5-oxide?
10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thianthren-10-ium 5-oxide has a molecular weight of 381.54 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thianthren-10-ium 5-oxide is sourced from PubChem (CID 58711380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).