2-phenylsulfanylthioxanthen-9-one

C19H12OS2 — CID 66915289

IUPAC2-phenylsulfanylthioxanthen-9-one
SMILESO=c1c2ccccc2sc2ccc(Sc3ccccc3)cc12
InChIInChI=1S/C19H12OS2/c20-19-15-8-4-5-9-17(15)22-18-11-10-14(12-16(18)19)21-13-6-2-1-3-7-13/h1-12H
InChIKeySMHHYIKZZNCAII-UHFFFAOYSA-N
MW320.44 g/mol
LogP5.57
Rot. Bonds2

About 2-phenylsulfanylthioxanthen-9-one

2-phenylsulfanylthioxanthen-9-one (PubChem CID 66915289) has the molecular formula C19H12OS2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-phenylsulfanylthioxanthen-9-one.

Molecular Properties

Compound Name2-phenylsulfanylthioxanthen-9-one
PubChem CID66915289
Molecular FormulaC19H12OS2
Molecular Weight320.44 g/mol
Exact Mass320.03
IUPAC Name2-phenylsulfanylthioxanthen-9-one
SMILESO=c1c2ccccc2sc2ccc(Sc3ccccc3)cc12
InChIInChI=1S/C19H12OS2/c20-19-15-8-4-5-9-17(15)22-18-11-10-14(12-16(18)19)21-13-6-2-1-3-7-13/h1-12H
InChIKeySMHHYIKZZNCAII-UHFFFAOYSA-N
XLogP5.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.44
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(9-oxothioxanthen-2-yl)-phenyl-(4-phenylsulfanylphenyl)sulfanium
CID 87202897
1,1'-biphenyl;thioxanthen-9-one
CID 159774057
2-piperidin-1-ium-4-ylsulfanylthioxanthen-9-one chloride
CID 110186397
2-tert-butylthioxanthen-9-one
CID 15593710
[2-methoxy-4-(9-oxothioxanthen-2-yl)sulfanylphenyl]-(3-methoxyphenyl)-(9-oxothioxanthen-2-yl)sulfanium
CID 163555269
aniline;thioxanthen-9-one
CID 157172339
2-(9-oxo-7-phenylthioxanthen-2-yl)-7-phenylthioxanthen-9-one
CID 123879199
2-nitrothioxanthen-9-one
CID 12754955
cerium;2-propan-2-ylthioxanthen-9-one
CID 174919316
naphtho[2,3-b]thioxanthene-7,12,14-trione
CID 71049201
2,7-di(dibenzothiophen-3-yl)thioxanthen-9-one;hydrate
CID 144622663
benzene;benzenethiol;ethane;methylsulfanylmethane;bis(thioxanthen-9-one)
CID 159668909

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylthioxanthen-9-one?
The IUPAC name of 2-phenylsulfanylthioxanthen-9-one (CID 66915289) is 2-phenylsulfanylthioxanthen-9-one.
What is the SMILES notation for 2-phenylsulfanylthioxanthen-9-one?
The canonical SMILES for 2-phenylsulfanylthioxanthen-9-one is O=c1c2ccccc2sc2ccc(Sc3ccccc3)cc12.
What is the InChIKey of 2-phenylsulfanylthioxanthen-9-one?
The InChIKey is SMHHYIKZZNCAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12OS2/c20-19-15-8-4-5-9-17(15)22-18-11-10-14(12-16(18)19)21-13-6-2-1-3-7-13/h1-12H.
What are the key properties of 2-phenylsulfanylthioxanthen-9-one?
2-phenylsulfanylthioxanthen-9-one has a molecular weight of 320.44 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylthioxanthen-9-one is sourced from PubChem (CID 66915289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).