(9-oxothioxanthen-2-yl)-phenyl-(4-phenylsulfanylphenyl)sulfanium

C31H21OS3+ — CID 87202897

IUPAC(9-oxothioxanthen-2-yl)-phenyl-(4-phenylsulfanylphenyl)sulfanium
SMILESO=c1c2ccccc2sc2ccc([S+](c3ccccc3)c3ccc(Sc4ccccc4)cc3)cc12
InChIInChI=1S/C31H21OS3/c32-31-27-13-7-8-14-29(27)34-30-20-19-26(21-28(30)31)35(24-11-5-2-6-12-24)25-17-15-23(16-18-25)33-22-9-3-1-4-10-22/h1-21H/q+1
InChIKeyUPTAFYMTYGAGKS-UHFFFAOYSA-N
MW505.71 g/mol
LogP8.66
Rot. Bonds5

About (9-oxothioxanthen-2-yl)-phenyl-(4-phenylsulfanylphenyl)sulfanium

(9-oxothioxanthen-2-yl)-phenyl-(4-phenylsulfanylphenyl)sulfanium (PubChem CID 87202897) has the molecular formula C31H21OS3+ and a molecular weight of 505.71 g/mol. Its IUPAC name is (9-oxothioxanthen-2-yl)-phenyl-(4-phenylsulfanylphenyl)sulfanium.

Molecular Properties

Compound Name(9-oxothioxanthen-2-yl)-phenyl-(4-phenylsulfanylphenyl)sulfanium
PubChem CID87202897
Molecular FormulaC31H21OS3+
Molecular Weight505.71 g/mol
Exact Mass505.07
IUPAC Name(9-oxothioxanthen-2-yl)-phenyl-(4-phenylsulfanylphenyl)sulfanium
SMILESO=c1c2ccccc2sc2ccc([S+](c3ccccc3)c3ccc(Sc4ccccc4)cc3)cc12
InChIInChI=1S/C31H21OS3/c32-31-27-13-7-8-14-29(27)34-30-20-19-26(21-28(30)31)35(24-11-5-2-6-12-24)25-17-15-23(16-18-25)33-22-9-3-1-4-10-22/h1-21H/q+1
InChIKeyUPTAFYMTYGAGKS-UHFFFAOYSA-N
XLogP8.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.71
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (9-oxothioxanthen-2-yl)-phenyl-(4-phenylsulfanylphenyl)sulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-phenylsulfanylthioxanthen-9-one
CID 66915289
[2-methoxy-4-(9-oxothioxanthen-2-yl)sulfanylphenyl]-(3-methoxyphenyl)-(9-oxothioxanthen-2-yl)sulfanium
CID 163555269
(4-methylphenyl)-(9-oxothioxanthen-2-yl)-[4-(9-oxothioxanthen-2-yl)sulfanylphenyl]sulfanium;[4-[(9-oxo-4a,9a-dihydrothioxanthen-2-yl)sulfanyl]phenyl]-bis[4-(9-oxothioxanthen-2-yl)sulfanylphenyl]sulfanium;(9-oxothioxanthen-2-yl)-bis[4-(9-oxothioxanthen-2-yl)sulfanylphenyl]sulfanium;(9-oxothioxanthen-2-yl)-[4-(9-oxothioxanthen-2-yl)sulfanylphenyl]-phenylsulfanium;(9-oxothioxanthen-2-yl)-[4-(9-oxothioxanthen-2-yl)sulfanylphenyl]-(2,4,6-trimethylphenyl)sulfanium;tris(9-oxothioxanthen-2-yl)sulfanium
CID 158694768
bis[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-phenylsulfanium
CID 101131128
antimony(5+);diphenyl-(4-phenylsulfanylphenyl)sulfanium;hexafluoride
CID 170839043
[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium diiodide
CID 71358485
1,1'-biphenyl;thioxanthen-9-one
CID 159774057
diphenyl-[4-(4-phenylsulfanylphenyl)sulfanylphenyl]sulfanium;hexafluoroantimony(1-)
CID 71301088
2-tert-butylthioxanthen-9-one
CID 15593710
benzene;benzenethiol;ethane;methylsulfanylmethane;bis(thioxanthen-9-one)
CID 159668909
aniline;thioxanthen-9-one
CID 157172339
2-(9-oxo-7-phenylthioxanthen-2-yl)-7-phenylthioxanthen-9-one
CID 123879199

Frequently Asked Questions

What is the IUPAC name of (9-oxothioxanthen-2-yl)-phenyl-(4-phenylsulfanylphenyl)sulfanium?
The IUPAC name of (9-oxothioxanthen-2-yl)-phenyl-(4-phenylsulfanylphenyl)sulfanium (CID 87202897) is (9-oxothioxanthen-2-yl)-phenyl-(4-phenylsulfanylphenyl)sulfanium.
What is the SMILES notation for (9-oxothioxanthen-2-yl)-phenyl-(4-phenylsulfanylphenyl)sulfanium?
The canonical SMILES for (9-oxothioxanthen-2-yl)-phenyl-(4-phenylsulfanylphenyl)sulfanium is O=c1c2ccccc2sc2ccc([S+](c3ccccc3)c3ccc(Sc4ccccc4)cc3)cc12.
What is the InChIKey of (9-oxothioxanthen-2-yl)-phenyl-(4-phenylsulfanylphenyl)sulfanium?
The InChIKey is UPTAFYMTYGAGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21OS3/c32-31-27-13-7-8-14-29(27)34-30-20-19-26(21-28(30)31)35(24-11-5-2-6-12-24)25-17-15-23(16-18-25)33-22-9-3-1-4-10-22/h1-21H/q+1.
What are the key properties of (9-oxothioxanthen-2-yl)-phenyl-(4-phenylsulfanylphenyl)sulfanium?
(9-oxothioxanthen-2-yl)-phenyl-(4-phenylsulfanylphenyl)sulfanium has a molecular weight of 505.71 g/mol, XLogP of 8.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-oxothioxanthen-2-yl)-phenyl-(4-phenylsulfanylphenyl)sulfanium is sourced from PubChem (CID 87202897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).