16-(1,1,2,2,3,3,4,4-octafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene

C19H12F8S — CID 15321296

IUPAC16-(1,1,2,2,3,3,4,4-octafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
SMILESFC(F)C(F)(F)C(F)(F)C(F)(F)C1SC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C19H12F8S/c20-16(21)18(24,25)19(26,27)17(22,23)15-13-9-5-1-3-7-11(9)14(28-15)12-8-4-2-6-10(12)13/h1-8,13-16H
InChIKeyVJSVTCLWDXVLGI-UHFFFAOYSA-N
MW424.36 g/mol
LogP6.51
Rot. Bonds4

About 16-(1,1,2,2,3,3,4,4-octafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene

16-(1,1,2,2,3,3,4,4-octafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene (PubChem CID 15321296) has the molecular formula C19H12F8S and a molecular weight of 424.36 g/mol. Its IUPAC name is 16-(1,1,2,2,3,3,4,4-octafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene.

Molecular Properties

Compound Name16-(1,1,2,2,3,3,4,4-octafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
PubChem CID15321296
Molecular FormulaC19H12F8S
Molecular Weight424.36 g/mol
Exact Mass424.05
IUPAC Name16-(1,1,2,2,3,3,4,4-octafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
SMILESFC(F)C(F)(F)C(F)(F)C(F)(F)C1SC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C19H12F8S/c20-16(21)18(24,25)19(26,27)17(22,23)15-13-9-5-1-3-7-11(9)14(28-15)12-8-4-2-6-10(12)13/h1-8,13-16H
InChIKeyVJSVTCLWDXVLGI-UHFFFAOYSA-N
XLogP6.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.36
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 16-(1,1,2,2,3,3,4,4-octafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(1,1,2,2,3,3,4,4-octafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The IUPAC name of 16-(1,1,2,2,3,3,4,4-octafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene (CID 15321296) is 16-(1,1,2,2,3,3,4,4-octafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene.
What is the SMILES notation for 16-(1,1,2,2,3,3,4,4-octafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The canonical SMILES for 16-(1,1,2,2,3,3,4,4-octafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene is FC(F)C(F)(F)C(F)(F)C(F)(F)C1SC2c3ccccc3C1c1ccccc12.
What is the InChIKey of 16-(1,1,2,2,3,3,4,4-octafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The InChIKey is VJSVTCLWDXVLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F8S/c20-16(21)18(24,25)19(26,27)17(22,23)15-13-9-5-1-3-7-11(9)14(28-15)12-8-4-2-6-10(12)13/h1-8,13-16H.
What are the key properties of 16-(1,1,2,2,3,3,4,4-octafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
16-(1,1,2,2,3,3,4,4-octafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene has a molecular weight of 424.36 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(1,1,2,2,3,3,4,4-octafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene is sourced from PubChem (CID 15321296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).