9-(4-fluorophenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-one

C17H9FOS — CID 132501805

IUPAC9-(4-fluorophenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-one
SMILESO=C1Sc2ccc(-c3ccc(F)cc3)c3cccc1c23
InChIInChI=1S/C17H9FOS/c18-11-6-4-10(5-7-11)12-8-9-15-16-13(12)2-1-3-14(16)17(19)20-15/h1-9H
InChIKeyVNZUTRRNORPTJX-UHFFFAOYSA-N
MW280.32 g/mol
LogP4.89
Rot. Bonds1

About 9-(4-fluorophenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-one

9-(4-fluorophenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-one (PubChem CID 132501805) has the molecular formula C17H9FOS and a molecular weight of 280.32 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-one.

Molecular Properties

Compound Name9-(4-fluorophenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-one
PubChem CID132501805
Molecular FormulaC17H9FOS
Molecular Weight280.32 g/mol
Exact Mass280.04
IUPAC Name9-(4-fluorophenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-one
SMILESO=C1Sc2ccc(-c3ccc(F)cc3)c3cccc1c23
InChIInChI=1S/C17H9FOS/c18-11-6-4-10(5-7-11)12-8-9-15-16-13(12)2-1-3-14(16)17(19)20-15/h1-9H
InChIKeyVNZUTRRNORPTJX-UHFFFAOYSA-N
XLogP4.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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12-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
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Frequently Asked Questions

What is the IUPAC name of 9-(4-fluorophenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-one?
The IUPAC name of 9-(4-fluorophenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-one (CID 132501805) is 9-(4-fluorophenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-one.
What is the SMILES notation for 9-(4-fluorophenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-one?
The canonical SMILES for 9-(4-fluorophenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-one is O=C1Sc2ccc(-c3ccc(F)cc3)c3cccc1c23.
What is the InChIKey of 9-(4-fluorophenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-one?
The InChIKey is VNZUTRRNORPTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9FOS/c18-11-6-4-10(5-7-11)12-8-9-15-16-13(12)2-1-3-14(16)17(19)20-15/h1-9H.
What are the key properties of 9-(4-fluorophenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-one?
9-(4-fluorophenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-one has a molecular weight of 280.32 g/mol, XLogP of 4.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorophenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-one is sourced from PubChem (CID 132501805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).