9,10,10-trioxothioxanthene-4-carbonitrile

C14H7NO3S — CID 10492181

IUPAC9,10,10-trioxothioxanthene-4-carbonitrile
SMILESN#Cc1cccc2c1S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C14H7NO3S/c15-8-9-4-3-6-11-13(16)10-5-1-2-7-12(10)19(17,18)14(9)11/h1-7H
InChIKeyZLOILRDPUMCBAR-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.94
Rot. Bonds

About 9,10,10-trioxothioxanthene-4-carbonitrile

9,10,10-trioxothioxanthene-4-carbonitrile (PubChem CID 10492181) has the molecular formula C14H7NO3S and a molecular weight of 269.28 g/mol. Its IUPAC name is 9,10,10-trioxothioxanthene-4-carbonitrile.

Molecular Properties

Compound Name9,10,10-trioxothioxanthene-4-carbonitrile
PubChem CID10492181
Molecular FormulaC14H7NO3S
Molecular Weight269.28 g/mol
Exact Mass269.01
IUPAC Name9,10,10-trioxothioxanthene-4-carbonitrile
SMILESN#Cc1cccc2c1S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C14H7NO3S/c15-8-9-4-3-6-11-13(16)10-5-1-2-7-12(10)19(17,18)14(9)11/h1-7H
InChIKeyZLOILRDPUMCBAR-UHFFFAOYSA-N
XLogP1.94
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9,10,10-trioxothioxanthene-4-carbonitrile?
The IUPAC name of 9,10,10-trioxothioxanthene-4-carbonitrile (CID 10492181) is 9,10,10-trioxothioxanthene-4-carbonitrile.
What is the SMILES notation for 9,10,10-trioxothioxanthene-4-carbonitrile?
The canonical SMILES for 9,10,10-trioxothioxanthene-4-carbonitrile is N#Cc1cccc2c1S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of 9,10,10-trioxothioxanthene-4-carbonitrile?
The InChIKey is ZLOILRDPUMCBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7NO3S/c15-8-9-4-3-6-11-13(16)10-5-1-2-7-12(10)19(17,18)14(9)11/h1-7H.
What are the key properties of 9,10,10-trioxothioxanthene-4-carbonitrile?
9,10,10-trioxothioxanthene-4-carbonitrile has a molecular weight of 269.28 g/mol, XLogP of 1.94, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10,10-trioxothioxanthene-4-carbonitrile is sourced from PubChem (CID 10492181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).