1-hydroxy-3-[(1-hydroxy-9-oxothioxanthen-3-yl)disulfanyl]thioxanthen-9-one

C26H14O4S4 — CID 154732461

IUPAC1-hydroxy-3-[(1-hydroxy-9-oxothioxanthen-3-yl)disulfanyl]thioxanthen-9-one
SMILESO=c1c2ccccc2sc2cc(SSc3cc(O)c4c(=O)c5ccccc5sc4c3)cc(O)c12
InChIInChI=1S/C26H14O4S4/c27-17-9-13(11-21-23(17)25(29)15-5-1-3-7-19(15)31-21)33-34-14-10-18(28)24-22(12-14)32-20-8-4-2-6-16(20)26(24)30/h1-12,27-28H
InChIKeyBCQBIYGKGNHMCM-UHFFFAOYSA-N
MW518.66 g/mol
LogP7.35
Rot. Bonds3

About 1-hydroxy-3-[(1-hydroxy-9-oxothioxanthen-3-yl)disulfanyl]thioxanthen-9-one

1-hydroxy-3-[(1-hydroxy-9-oxothioxanthen-3-yl)disulfanyl]thioxanthen-9-one (PubChem CID 154732461) has the molecular formula C26H14O4S4 and a molecular weight of 518.66 g/mol. Its IUPAC name is 1-hydroxy-3-[(1-hydroxy-9-oxothioxanthen-3-yl)disulfanyl]thioxanthen-9-one.

Molecular Properties

Compound Name1-hydroxy-3-[(1-hydroxy-9-oxothioxanthen-3-yl)disulfanyl]thioxanthen-9-one
PubChem CID154732461
Molecular FormulaC26H14O4S4
Molecular Weight518.66 g/mol
Exact Mass517.98
IUPAC Name1-hydroxy-3-[(1-hydroxy-9-oxothioxanthen-3-yl)disulfanyl]thioxanthen-9-one
SMILESO=c1c2ccccc2sc2cc(SSc3cc(O)c4c(=O)c5ccccc5sc4c3)cc(O)c12
InChIInChI=1S/C26H14O4S4/c27-17-9-13(11-21-23(17)25(29)15-5-1-3-7-19(15)31-21)33-34-14-10-18(28)24-22(12-14)32-20-8-4-2-6-16(20)26(24)30/h1-12,27-28H
InChIKeyBCQBIYGKGNHMCM-UHFFFAOYSA-N
XLogP7.35
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-[(1-hydroxy-9-oxothioxanthen-3-yl)disulfanyl]thioxanthen-9-one?
The IUPAC name of 1-hydroxy-3-[(1-hydroxy-9-oxothioxanthen-3-yl)disulfanyl]thioxanthen-9-one (CID 154732461) is 1-hydroxy-3-[(1-hydroxy-9-oxothioxanthen-3-yl)disulfanyl]thioxanthen-9-one.
What is the SMILES notation for 1-hydroxy-3-[(1-hydroxy-9-oxothioxanthen-3-yl)disulfanyl]thioxanthen-9-one?
The canonical SMILES for 1-hydroxy-3-[(1-hydroxy-9-oxothioxanthen-3-yl)disulfanyl]thioxanthen-9-one is O=c1c2ccccc2sc2cc(SSc3cc(O)c4c(=O)c5ccccc5sc4c3)cc(O)c12.
What is the InChIKey of 1-hydroxy-3-[(1-hydroxy-9-oxothioxanthen-3-yl)disulfanyl]thioxanthen-9-one?
The InChIKey is BCQBIYGKGNHMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14O4S4/c27-17-9-13(11-21-23(17)25(29)15-5-1-3-7-19(15)31-21)33-34-14-10-18(28)24-22(12-14)32-20-8-4-2-6-16(20)26(24)30/h1-12,27-28H.
What are the key properties of 1-hydroxy-3-[(1-hydroxy-9-oxothioxanthen-3-yl)disulfanyl]thioxanthen-9-one?
1-hydroxy-3-[(1-hydroxy-9-oxothioxanthen-3-yl)disulfanyl]thioxanthen-9-one has a molecular weight of 518.66 g/mol, XLogP of 7.35, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-[(1-hydroxy-9-oxothioxanthen-3-yl)disulfanyl]thioxanthen-9-one is sourced from PubChem (CID 154732461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).