thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione

C23H22O3S — CID 174847205

IUPACthioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC12CCC(C(=O)C1=O)C2(C)C.O=c1c2ccccc2sc2ccccc12
InChIInChI=1S/C13H8OS.C10H14O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;1-9(2)6-4-5-10(9,3)8(12)7(6)11/h1-8H;6H,4-5H2,1-3H3
InChIKeyTYXBMJUHKVUHTG-UHFFFAOYSA-N
MW378.49 g/mol
LogP5.00
Rot. Bonds

About thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione

thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione (PubChem CID 174847205) has the molecular formula C23H22O3S and a molecular weight of 378.49 g/mol. Its IUPAC name is thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione.

Molecular Properties

Compound Namethioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
PubChem CID174847205
Molecular FormulaC23H22O3S
Molecular Weight378.49 g/mol
Exact Mass378.13
IUPAC Namethioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC12CCC(C(=O)C1=O)C2(C)C.O=c1c2ccccc2sc2ccccc12
InChIInChI=1S/C13H8OS.C10H14O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;1-9(2)6-4-5-10(9,3)8(12)7(6)11/h1-8H;6H,4-5H2,1-3H3
InChIKeyTYXBMJUHKVUHTG-UHFFFAOYSA-N
XLogP5.00
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The IUPAC name of thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione (CID 174847205) is thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione.
What is the SMILES notation for thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The canonical SMILES for thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione is CC12CCC(C(=O)C1=O)C2(C)C.O=c1c2ccccc2sc2ccccc12.
What is the InChIKey of thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The InChIKey is TYXBMJUHKVUHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8OS.C10H14O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;1-9(2)6-4-5-10(9,3)8(12)7(6)11/h1-8H;6H,4-5H2,1-3H3.
What are the key properties of thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione has a molecular weight of 378.49 g/mol, XLogP of 5.00, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione is sourced from PubChem (CID 174847205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).