7-(2-fluorophenyl)-4-methyl-3-thiabicyclo[5.4.0]undeca-4,5-diene

C17H19FS — CID 163582428

IUPAC7-(2-fluorophenyl)-4-methyl-3-thiabicyclo[5.4.0]undeca-4,5-diene
SMILESCC1=C=CC2(c3ccccc3F)CCCCC2CS1
InChIInChI=1S/C17H19FS/c1-13-9-11-17(15-7-2-3-8-16(15)18)10-5-4-6-14(17)12-19-13/h2-3,7-8,11,14H,4-6,10,12H2,1H3
InChIKeyGIRINEZSRIXIBP-UHFFFAOYSA-N
MW274.40 g/mol
LogP5.06
Rot. Bonds1

About 7-(2-fluorophenyl)-4-methyl-3-thiabicyclo[5.4.0]undeca-4,5-diene

7-(2-fluorophenyl)-4-methyl-3-thiabicyclo[5.4.0]undeca-4,5-diene (PubChem CID 163582428) has the molecular formula C17H19FS and a molecular weight of 274.40 g/mol. Its IUPAC name is 7-(2-fluorophenyl)-4-methyl-3-thiabicyclo[5.4.0]undeca-4,5-diene.

Molecular Properties

Compound Name7-(2-fluorophenyl)-4-methyl-3-thiabicyclo[5.4.0]undeca-4,5-diene
PubChem CID163582428
Molecular FormulaC17H19FS
Molecular Weight274.40 g/mol
Exact Mass274.12
IUPAC Name7-(2-fluorophenyl)-4-methyl-3-thiabicyclo[5.4.0]undeca-4,5-diene
SMILESCC1=C=CC2(c3ccccc3F)CCCCC2CS1
InChIInChI=1S/C17H19FS/c1-13-9-11-17(15-7-2-3-8-16(15)18)10-5-4-6-14(17)12-19-13/h2-3,7-8,11,14H,4-6,10,12H2,1H3
InChIKeyGIRINEZSRIXIBP-UHFFFAOYSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.40
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-(2-fluorophenyl)-4-methyl-3-thiabicyclo[5.4.0]undeca-4,5-diene?
The IUPAC name of 7-(2-fluorophenyl)-4-methyl-3-thiabicyclo[5.4.0]undeca-4,5-diene (CID 163582428) is 7-(2-fluorophenyl)-4-methyl-3-thiabicyclo[5.4.0]undeca-4,5-diene.
What is the SMILES notation for 7-(2-fluorophenyl)-4-methyl-3-thiabicyclo[5.4.0]undeca-4,5-diene?
The canonical SMILES for 7-(2-fluorophenyl)-4-methyl-3-thiabicyclo[5.4.0]undeca-4,5-diene is CC1=C=CC2(c3ccccc3F)CCCCC2CS1.
What is the InChIKey of 7-(2-fluorophenyl)-4-methyl-3-thiabicyclo[5.4.0]undeca-4,5-diene?
The InChIKey is GIRINEZSRIXIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FS/c1-13-9-11-17(15-7-2-3-8-16(15)18)10-5-4-6-14(17)12-19-13/h2-3,7-8,11,14H,4-6,10,12H2,1H3.
What are the key properties of 7-(2-fluorophenyl)-4-methyl-3-thiabicyclo[5.4.0]undeca-4,5-diene?
7-(2-fluorophenyl)-4-methyl-3-thiabicyclo[5.4.0]undeca-4,5-diene has a molecular weight of 274.40 g/mol, XLogP of 5.06, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluorophenyl)-4-methyl-3-thiabicyclo[5.4.0]undeca-4,5-diene is sourced from PubChem (CID 163582428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).