10-(4-phenoxyphenyl)thioxanthen-10-ium-9-one

C25H17O2S+ — CID 21111712

IUPAC10-(4-phenoxyphenyl)thioxanthen-10-ium-9-one
SMILESO=c1c2ccccc2[s+](-c2ccc(Oc3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C25H17O2S/c26-25-21-10-4-6-12-23(21)28(24-13-7-5-11-22(24)25)20-16-14-19(15-17-20)27-18-8-2-1-3-9-18/h1-17H/q+1
InChIKeyZUVSFFPWPWFGGK-UHFFFAOYSA-N
MW381.48 g/mol
LogP6.88
Rot. Bonds3

About 10-(4-phenoxyphenyl)thioxanthen-10-ium-9-one

10-(4-phenoxyphenyl)thioxanthen-10-ium-9-one (PubChem CID 21111712) has the molecular formula C25H17O2S+ and a molecular weight of 381.48 g/mol. Its IUPAC name is 10-(4-phenoxyphenyl)thioxanthen-10-ium-9-one.

Molecular Properties

Compound Name10-(4-phenoxyphenyl)thioxanthen-10-ium-9-one
PubChem CID21111712
Molecular FormulaC25H17O2S+
Molecular Weight381.48 g/mol
Exact Mass381.09
IUPAC Name10-(4-phenoxyphenyl)thioxanthen-10-ium-9-one
SMILESO=c1c2ccccc2[s+](-c2ccc(Oc3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C25H17O2S/c26-25-21-10-4-6-12-23(21)28(24-13-7-5-11-22(24)25)20-16-14-19(15-17-20)27-18-8-2-1-3-9-18/h1-17H/q+1
InChIKeyZUVSFFPWPWFGGK-UHFFFAOYSA-N
XLogP6.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 56.88
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

2-(4-methoxyphenyl)-4H-thiochromen-4-one
CID 2324877
2-Methoxythioxanthone
CID 617984
(Z)-3-(4-methoxybenzylidene)thiochroman-4-one
CID 6364803
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-((2-methoxyphenyl)methylene)-, (Z)-
CID 6449196
4H-1-Benzothiopyran-4-one, 2,3-dihydro-6-methoxy-3-((4-methoxyphenyl)methylene)-, (Z)-
CID 6449201
4H-1-Benzothiopyran-4-one, 6-methoxy-2-phenyl-
CID 100772
4-(4-Methoxyphenyl)sulfanylnaphthalene-1,2-dione
CID 85724049
2-(4-Propoxyphenyl)thiochromen-4-one
CID 53319586
3-(2-Fluorophenyl)sulfanyl-2-phenylchromen-4-one
CID 141456242
1,4-Naphthalenedione, 2,3-bis[(4-methoxyphenyl)thio]-
CID 11532151
4-({4-[(4-Methylbenzoyl)oxy]phenyl}sulfanyl)phenyl 4-methylbenzoate
CID 1715680
2-(4-Methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]thiochromen-4-one
CID 53235900

Frequently Asked Questions

What is the IUPAC name of 10-(4-phenoxyphenyl)thioxanthen-10-ium-9-one?
The IUPAC name of 10-(4-phenoxyphenyl)thioxanthen-10-ium-9-one (CID 21111712) is 10-(4-phenoxyphenyl)thioxanthen-10-ium-9-one.
What is the SMILES notation for 10-(4-phenoxyphenyl)thioxanthen-10-ium-9-one?
The canonical SMILES for 10-(4-phenoxyphenyl)thioxanthen-10-ium-9-one is O=c1c2ccccc2[s+](-c2ccc(Oc3ccccc3)cc2)c2ccccc12.
What is the InChIKey of 10-(4-phenoxyphenyl)thioxanthen-10-ium-9-one?
The InChIKey is ZUVSFFPWPWFGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17O2S/c26-25-21-10-4-6-12-23(21)28(24-13-7-5-11-22(24)25)20-16-14-19(15-17-20)27-18-8-2-1-3-9-18/h1-17H/q+1.
What are the key properties of 10-(4-phenoxyphenyl)thioxanthen-10-ium-9-one?
10-(4-phenoxyphenyl)thioxanthen-10-ium-9-one has a molecular weight of 381.48 g/mol, XLogP of 6.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-phenoxyphenyl)thioxanthen-10-ium-9-one is sourced from PubChem (CID 21111712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).