2-thiatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one

C11H6OS — CID 604195

IUPAC2-thiatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one
SMILESO=C1Sc2cccc3cccc1c23
InChIInChI=1S/C11H6OS/c12-11-8-5-1-3-7-4-2-6-9(13-11)10(7)8/h1-6H
InChIKeyDCOGILWIIRCRGM-UHFFFAOYSA-N
MW186.23 g/mol
LogP3.09
Rot. Bonds

About 2-thiatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one

2-thiatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one (PubChem CID 604195) has the molecular formula C11H6OS and a molecular weight of 186.23 g/mol. Its IUPAC name is 2-thiatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one.

Molecular Properties

Compound Name2-thiatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one
PubChem CID604195
Molecular FormulaC11H6OS
Molecular Weight186.23 g/mol
Exact Mass186.01
IUPAC Name2-thiatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one
SMILESO=C1Sc2cccc3cccc1c23
InChIInChI=1S/C11H6OS/c12-11-8-5-1-3-7-4-2-6-9(13-11)10(7)8/h1-6H
InChIKeyDCOGILWIIRCRGM-UHFFFAOYSA-N
XLogP3.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-thiatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one?
The IUPAC name of 2-thiatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one (CID 604195) is 2-thiatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one.
What is the SMILES notation for 2-thiatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one?
The canonical SMILES for 2-thiatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one is O=C1Sc2cccc3cccc1c23.
What is the InChIKey of 2-thiatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one?
The InChIKey is DCOGILWIIRCRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6OS/c12-11-8-5-1-3-7-4-2-6-9(13-11)10(7)8/h1-6H.
What are the key properties of 2-thiatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one?
2-thiatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one has a molecular weight of 186.23 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one is sourced from PubChem (CID 604195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).