4,8,11-trithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraen-2-one

C10H6OS3 — CID 13133930

IUPAC4,8,11-trithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraen-2-one
SMILESO=C1c2ccsc2CSc2ccsc21
InChIInChI=1S/C10H6OS3/c11-9-6-1-3-12-8(6)5-14-7-2-4-13-10(7)9/h1-4H,5H2
InChIKeyRUPOYLRENOTTNW-UHFFFAOYSA-N
MW238.36 g/mol
LogP3.65
Rot. Bonds

About 4,8,11-trithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraen-2-one

4,8,11-trithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraen-2-one (PubChem CID 13133930) has the molecular formula C10H6OS3 and a molecular weight of 238.36 g/mol. Its IUPAC name is 4,8,11-trithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraen-2-one.

Molecular Properties

Compound Name4,8,11-trithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraen-2-one
PubChem CID13133930
Molecular FormulaC10H6OS3
Molecular Weight238.36 g/mol
Exact Mass237.96
IUPAC Name4,8,11-trithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraen-2-one
SMILESO=C1c2ccsc2CSc2ccsc21
InChIInChI=1S/C10H6OS3/c11-9-6-1-3-12-8(6)5-14-7-2-4-13-10(7)9/h1-4H,5H2
InChIKeyRUPOYLRENOTTNW-UHFFFAOYSA-N
XLogP3.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,8,11-trithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraen-2-one?
The IUPAC name of 4,8,11-trithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraen-2-one (CID 13133930) is 4,8,11-trithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraen-2-one.
What is the SMILES notation for 4,8,11-trithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraen-2-one?
The canonical SMILES for 4,8,11-trithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraen-2-one is O=C1c2ccsc2CSc2ccsc21.
What is the InChIKey of 4,8,11-trithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraen-2-one?
The InChIKey is RUPOYLRENOTTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6OS3/c11-9-6-1-3-12-8(6)5-14-7-2-4-13-10(7)9/h1-4H,5H2.
What are the key properties of 4,8,11-trithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraen-2-one?
4,8,11-trithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraen-2-one has a molecular weight of 238.36 g/mol, XLogP of 3.65, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8,11-trithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraen-2-one is sourced from PubChem (CID 13133930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).