1-(9-oxothioxanthen-1-yl)sulfinylthioxanthen-9-one

C26H14O3S3 — CID 69121433

IUPAC1-(9-oxothioxanthen-1-yl)sulfinylthioxanthen-9-one
SMILESO=c1c2ccccc2sc2cccc(S(=O)c3cccc4sc5ccccc5c(=O)c34)c12
InChIInChI=1S/C26H14O3S3/c27-25-15-7-1-3-9-17(15)30-19-11-5-13-21(23(19)25)32(29)22-14-6-12-20-24(22)26(28)16-8-2-4-10-18(16)31-20/h1-14H
InChIKeyKCFKPZJTPBFBII-UHFFFAOYSA-N
MW470.60 g/mol
LogP6.31
Rot. Bonds2

About 1-(9-oxothioxanthen-1-yl)sulfinylthioxanthen-9-one

1-(9-oxothioxanthen-1-yl)sulfinylthioxanthen-9-one (PubChem CID 69121433) has the molecular formula C26H14O3S3 and a molecular weight of 470.60 g/mol. Its IUPAC name is 1-(9-oxothioxanthen-1-yl)sulfinylthioxanthen-9-one.

Molecular Properties

Compound Name1-(9-oxothioxanthen-1-yl)sulfinylthioxanthen-9-one
PubChem CID69121433
Molecular FormulaC26H14O3S3
Molecular Weight470.60 g/mol
Exact Mass470.01
IUPAC Name1-(9-oxothioxanthen-1-yl)sulfinylthioxanthen-9-one
SMILESO=c1c2ccccc2sc2cccc(S(=O)c3cccc4sc5ccccc5c(=O)c34)c12
InChIInChI=1S/C26H14O3S3/c27-25-15-7-1-3-9-17(15)30-19-11-5-13-21(23(19)25)32(29)22-14-6-12-20-24(22)26(28)16-8-2-4-10-18(16)31-20/h1-14H
InChIKeyKCFKPZJTPBFBII-UHFFFAOYSA-N
XLogP6.31
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(9-oxothioxanthen-1-yl)sulfinylthioxanthen-9-one?
The IUPAC name of 1-(9-oxothioxanthen-1-yl)sulfinylthioxanthen-9-one (CID 69121433) is 1-(9-oxothioxanthen-1-yl)sulfinylthioxanthen-9-one.
What is the SMILES notation for 1-(9-oxothioxanthen-1-yl)sulfinylthioxanthen-9-one?
The canonical SMILES for 1-(9-oxothioxanthen-1-yl)sulfinylthioxanthen-9-one is O=c1c2ccccc2sc2cccc(S(=O)c3cccc4sc5ccccc5c(=O)c34)c12.
What is the InChIKey of 1-(9-oxothioxanthen-1-yl)sulfinylthioxanthen-9-one?
The InChIKey is KCFKPZJTPBFBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14O3S3/c27-25-15-7-1-3-9-17(15)30-19-11-5-13-21(23(19)25)32(29)22-14-6-12-20-24(22)26(28)16-8-2-4-10-18(16)31-20/h1-14H.
What are the key properties of 1-(9-oxothioxanthen-1-yl)sulfinylthioxanthen-9-one?
1-(9-oxothioxanthen-1-yl)sulfinylthioxanthen-9-one has a molecular weight of 470.60 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-oxothioxanthen-1-yl)sulfinylthioxanthen-9-one is sourced from PubChem (CID 69121433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).