10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thioxanthen-10-ium-9-one

C23H21O2S+ — CID 140644207

IUPAC10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thioxanthen-10-ium-9-one
SMILESCC(C)(C)Oc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1
InChIInChI=1S/C23H21O2S/c1-23(2,3)25-16-12-14-17(15-13-16)26-20-10-6-4-8-18(20)22(24)19-9-5-7-11-21(19)26/h4-15H,1-3H3/q+1
InChIKeyKVQSCNPVTKQIIG-UHFFFAOYSA-N
MW361.49 g/mol
LogP6.27
Rot. Bonds2

About 10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thioxanthen-10-ium-9-one

10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thioxanthen-10-ium-9-one (PubChem CID 140644207) has the molecular formula C23H21O2S+ and a molecular weight of 361.49 g/mol. Its IUPAC name is 10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thioxanthen-10-ium-9-one.

Molecular Properties

Compound Name10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thioxanthen-10-ium-9-one
PubChem CID140644207
Molecular FormulaC23H21O2S+
Molecular Weight361.49 g/mol
Exact Mass361.13
IUPAC Name10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thioxanthen-10-ium-9-one
SMILESCC(C)(C)Oc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1
InChIInChI=1S/C23H21O2S/c1-23(2,3)25-16-12-14-17(15-13-16)26-20-10-6-4-8-18(20)22(24)19-9-5-7-11-21(19)26/h4-15H,1-3H3/q+1
InChIKeyKVQSCNPVTKQIIG-UHFFFAOYSA-N
XLogP6.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

10-(4-phenoxyphenyl)thioxanthen-10-ium-9-one
CID 21111712
[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate
CID 156684135
5-[4-[2-(4-iodophenyl)propan-2-yloxy]phenyl]dibenzothiophen-5-ium
CID 166037490
ethane;methane;(2-methylpropan-2-yl)oxybenzene
CID 159885563
ethane;methane;(2-methylpropan-2-yl)oxybenzene
CID 161423888
(4-dibenzothiophen-5-ium-5-ylphenyl) 2,3-dimethylbut-2-enoate
CID 171591109
(2-methylpropan-2-yl)oxybenzene;propane
CID 169265117
5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenyl-9H-thioxanthen-10-ium;10-phenylthioxanthen-10-ium-9-one;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
CID 158022280
10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thianthren-10-ium 5-oxide
CID 58711380
2-methylpent-3-yn-2-yl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate
CID 169051231
N-methyl-4-[(2-methylpropan-2-yl)oxy]-N-phenylaniline
CID 159776182
hexafluoroarsenic(1-);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 23133025

Frequently Asked Questions

What is the IUPAC name of 10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thioxanthen-10-ium-9-one?
The IUPAC name of 10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thioxanthen-10-ium-9-one (CID 140644207) is 10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thioxanthen-10-ium-9-one.
What is the SMILES notation for 10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thioxanthen-10-ium-9-one?
The canonical SMILES for 10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thioxanthen-10-ium-9-one is CC(C)(C)Oc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.
What is the InChIKey of 10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thioxanthen-10-ium-9-one?
The InChIKey is KVQSCNPVTKQIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21O2S/c1-23(2,3)25-16-12-14-17(15-13-16)26-20-10-6-4-8-18(20)22(24)19-9-5-7-11-21(19)26/h4-15H,1-3H3/q+1.
What are the key properties of 10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thioxanthen-10-ium-9-one?
10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thioxanthen-10-ium-9-one has a molecular weight of 361.49 g/mol, XLogP of 6.27, 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]thioxanthen-10-ium-9-one is sourced from PubChem (CID 140644207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).