9H-thioxanthen-9-ide

C13H9S- — CID 12600230

IUPAC9H-thioxanthen-9-ide
SMILESc1ccc2c(c1)[CH-]c1ccccc1S2
InChIInChI=1S/C13H9S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H/q-1
InChIKeyPFJTZJRFJQUYDE-UHFFFAOYSA-N
MW197.28 g/mol
LogP3.75
Rot. Bonds

About 9H-thioxanthen-9-ide

9H-thioxanthen-9-ide (PubChem CID 12600230) has the molecular formula C13H9S- and a molecular weight of 197.28 g/mol. Its IUPAC name is 9H-thioxanthen-9-ide.

Molecular Properties

Compound Name9H-thioxanthen-9-ide
PubChem CID12600230
Molecular FormulaC13H9S-
Molecular Weight197.28 g/mol
Exact Mass197.04
IUPAC Name9H-thioxanthen-9-ide
SMILESc1ccc2c(c1)[CH-]c1ccccc1S2
InChIInChI=1S/C13H9S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H/q-1
InChIKeyPFJTZJRFJQUYDE-UHFFFAOYSA-N
XLogP3.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9H-thioxanthen-9-ide?
The IUPAC name of 9H-thioxanthen-9-ide (CID 12600230) is 9H-thioxanthen-9-ide.
What is the SMILES notation for 9H-thioxanthen-9-ide?
The canonical SMILES for 9H-thioxanthen-9-ide is c1ccc2c(c1)[CH-]c1ccccc1S2.
What is the InChIKey of 9H-thioxanthen-9-ide?
The InChIKey is PFJTZJRFJQUYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H/q-1.
What are the key properties of 9H-thioxanthen-9-ide?
9H-thioxanthen-9-ide has a molecular weight of 197.28 g/mol, XLogP of 3.75, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-thioxanthen-9-ide is sourced from PubChem (CID 12600230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).