5,6,10,11,13-pentafluoro-7,9-dimethyltetradeca-1,2,6,9,11,13-hexaene-4-thione

C16H15F5S — CID 123685697

IUPAC5,6,10,11,13-pentafluoro-7,9-dimethyltetradeca-1,2,6,9,11,13-hexaene-4-thione
SMILESC=C=CC(=S)C(F)C(F)=C(C)CC(C)=C(F)C(F)=CC(=C)F
InChIInChI=1S/C16H15F5S/c1-5-6-13(22)16(21)15(20)10(3)7-9(2)14(19)12(18)8-11(4)17/h6,8,16H,1,4,7H2,2-3H3
InChIKeyNRXAEGHJYDXBLC-UHFFFAOYSA-N
MW334.35 g/mol
LogP6.25
Rot. Bonds7

About 5,6,10,11,13-pentafluoro-7,9-dimethyltetradeca-1,2,6,9,11,13-hexaene-4-thione

5,6,10,11,13-pentafluoro-7,9-dimethyltetradeca-1,2,6,9,11,13-hexaene-4-thione (PubChem CID 123685697) has the molecular formula C16H15F5S and a molecular weight of 334.35 g/mol. Its IUPAC name is 5,6,10,11,13-pentafluoro-7,9-dimethyltetradeca-1,2,6,9,11,13-hexaene-4-thione.

Molecular Properties

Compound Name5,6,10,11,13-pentafluoro-7,9-dimethyltetradeca-1,2,6,9,11,13-hexaene-4-thione
PubChem CID123685697
Molecular FormulaC16H15F5S
Molecular Weight334.35 g/mol
Exact Mass334.08
IUPAC Name5,6,10,11,13-pentafluoro-7,9-dimethyltetradeca-1,2,6,9,11,13-hexaene-4-thione
SMILESC=C=CC(=S)C(F)C(F)=C(C)CC(C)=C(F)C(F)=CC(=C)F
InChIInChI=1S/C16H15F5S/c1-5-6-13(22)16(21)15(20)10(3)7-9(2)14(19)12(18)8-11(4)17/h6,8,16H,1,4,7H2,2-3H3
InChIKeyNRXAEGHJYDXBLC-UHFFFAOYSA-N
XLogP6.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.35
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6,10,11,13-pentafluoro-7,9-dimethyltetradeca-1,2,6,9,11,13-hexaene-4-thione?
The IUPAC name of 5,6,10,11,13-pentafluoro-7,9-dimethyltetradeca-1,2,6,9,11,13-hexaene-4-thione (CID 123685697) is 5,6,10,11,13-pentafluoro-7,9-dimethyltetradeca-1,2,6,9,11,13-hexaene-4-thione.
What is the SMILES notation for 5,6,10,11,13-pentafluoro-7,9-dimethyltetradeca-1,2,6,9,11,13-hexaene-4-thione?
The canonical SMILES for 5,6,10,11,13-pentafluoro-7,9-dimethyltetradeca-1,2,6,9,11,13-hexaene-4-thione is C=C=CC(=S)C(F)C(F)=C(C)CC(C)=C(F)C(F)=CC(=C)F.
What is the InChIKey of 5,6,10,11,13-pentafluoro-7,9-dimethyltetradeca-1,2,6,9,11,13-hexaene-4-thione?
The InChIKey is NRXAEGHJYDXBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F5S/c1-5-6-13(22)16(21)15(20)10(3)7-9(2)14(19)12(18)8-11(4)17/h6,8,16H,1,4,7H2,2-3H3.
What are the key properties of 5,6,10,11,13-pentafluoro-7,9-dimethyltetradeca-1,2,6,9,11,13-hexaene-4-thione?
5,6,10,11,13-pentafluoro-7,9-dimethyltetradeca-1,2,6,9,11,13-hexaene-4-thione has a molecular weight of 334.35 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,10,11,13-pentafluoro-7,9-dimethyltetradeca-1,2,6,9,11,13-hexaene-4-thione is sourced from PubChem (CID 123685697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).