(E)-15,15,16,16,16-pentafluoro-1,3-bis(methylsulfanyl)hexadec-1-ene

C18H31F5S2 — CID 23365973

IUPAC(E)-15,15,16,16,16-pentafluoro-1,3-bis(methylsulfanyl)hexadec-1-ene
SMILESCS/C=C/C(CCCCCCCCCCCC(F)(F)C(F)(F)F)SC
InChIInChI=1S/C18H31F5S2/c1-24-15-13-16(25-2)12-10-8-6-4-3-5-7-9-11-14-17(19,20)18(21,22)23/h13,15-16H,3-12,14H2,1-2H3/b15-13+
InChIKeyLOAQAUKLLSIKKS-FYWRMAATSA-N
MW406.57 g/mol
LogP8.08
Rot. Bonds15

About (E)-15,15,16,16,16-pentafluoro-1,3-bis(methylsulfanyl)hexadec-1-ene

(E)-15,15,16,16,16-pentafluoro-1,3-bis(methylsulfanyl)hexadec-1-ene (PubChem CID 23365973) has the molecular formula C18H31F5S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is (E)-15,15,16,16,16-pentafluoro-1,3-bis(methylsulfanyl)hexadec-1-ene.

Molecular Properties

Compound Name(E)-15,15,16,16,16-pentafluoro-1,3-bis(methylsulfanyl)hexadec-1-ene
PubChem CID23365973
Molecular FormulaC18H31F5S2
Molecular Weight406.57 g/mol
Exact Mass406.18
IUPAC Name(E)-15,15,16,16,16-pentafluoro-1,3-bis(methylsulfanyl)hexadec-1-ene
SMILESCS/C=C/C(CCCCCCCCCCCC(F)(F)C(F)(F)F)SC
InChIInChI=1S/C18H31F5S2/c1-24-15-13-16(25-2)12-10-8-6-4-3-5-7-9-11-14-17(19,20)18(21,22)23/h13,15-16H,3-12,14H2,1-2H3/b15-13+
InChIKeyLOAQAUKLLSIKKS-FYWRMAATSA-N
XLogP8.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-15,15,16,16,16-pentafluoro-1,3-bis(methylsulfanyl)hexadec-1-ene?
The IUPAC name of (E)-15,15,16,16,16-pentafluoro-1,3-bis(methylsulfanyl)hexadec-1-ene (CID 23365973) is (E)-15,15,16,16,16-pentafluoro-1,3-bis(methylsulfanyl)hexadec-1-ene.
What is the SMILES notation for (E)-15,15,16,16,16-pentafluoro-1,3-bis(methylsulfanyl)hexadec-1-ene?
The canonical SMILES for (E)-15,15,16,16,16-pentafluoro-1,3-bis(methylsulfanyl)hexadec-1-ene is CS/C=C/C(CCCCCCCCCCCC(F)(F)C(F)(F)F)SC.
What is the InChIKey of (E)-15,15,16,16,16-pentafluoro-1,3-bis(methylsulfanyl)hexadec-1-ene?
The InChIKey is LOAQAUKLLSIKKS-FYWRMAATSA-N. The full InChI is InChI=1S/C18H31F5S2/c1-24-15-13-16(25-2)12-10-8-6-4-3-5-7-9-11-14-17(19,20)18(21,22)23/h13,15-16H,3-12,14H2,1-2H3/b15-13+.
What are the key properties of (E)-15,15,16,16,16-pentafluoro-1,3-bis(methylsulfanyl)hexadec-1-ene?
(E)-15,15,16,16,16-pentafluoro-1,3-bis(methylsulfanyl)hexadec-1-ene has a molecular weight of 406.57 g/mol, XLogP of 8.08, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-15,15,16,16,16-pentafluoro-1,3-bis(methylsulfanyl)hexadec-1-ene is sourced from PubChem (CID 23365973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).