1-butylsulfanyl-3,4,4,5,5,6,6,6-octafluorohex-2-ene

C10H12F8S — CID 71429344

IUPAC1-butylsulfanyl-3,4,4,5,5,6,6,6-octafluorohex-2-ene
SMILESCCCCSCC=C(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F8S/c1-2-3-5-19-6-4-7(11)8(12,13)9(14,15)10(16,17)18/h4H,2-3,5-6H2,1H3
InChIKeyHREALCQLDPHGIF-UHFFFAOYSA-N
MW316.26 g/mol
LogP5.21
Rot. Bonds7

About 1-butylsulfanyl-3,4,4,5,5,6,6,6-octafluorohex-2-ene

1-butylsulfanyl-3,4,4,5,5,6,6,6-octafluorohex-2-ene (PubChem CID 71429344) has the molecular formula C10H12F8S and a molecular weight of 316.26 g/mol. Its IUPAC name is 1-butylsulfanyl-3,4,4,5,5,6,6,6-octafluorohex-2-ene.

Molecular Properties

Compound Name1-butylsulfanyl-3,4,4,5,5,6,6,6-octafluorohex-2-ene
PubChem CID71429344
Molecular FormulaC10H12F8S
Molecular Weight316.26 g/mol
Exact Mass316.05
IUPAC Name1-butylsulfanyl-3,4,4,5,5,6,6,6-octafluorohex-2-ene
SMILESCCCCSCC=C(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F8S/c1-2-3-5-19-6-4-7(11)8(12,13)9(14,15)10(16,17)18/h4H,2-3,5-6H2,1H3
InChIKeyHREALCQLDPHGIF-UHFFFAOYSA-N
XLogP5.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.26
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-butylsulfanyl-3,4,4,5,5,6,6,6-octafluorohex-2-ene?
The IUPAC name of 1-butylsulfanyl-3,4,4,5,5,6,6,6-octafluorohex-2-ene (CID 71429344) is 1-butylsulfanyl-3,4,4,5,5,6,6,6-octafluorohex-2-ene.
What is the SMILES notation for 1-butylsulfanyl-3,4,4,5,5,6,6,6-octafluorohex-2-ene?
The canonical SMILES for 1-butylsulfanyl-3,4,4,5,5,6,6,6-octafluorohex-2-ene is CCCCSCC=C(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-butylsulfanyl-3,4,4,5,5,6,6,6-octafluorohex-2-ene?
The InChIKey is HREALCQLDPHGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F8S/c1-2-3-5-19-6-4-7(11)8(12,13)9(14,15)10(16,17)18/h4H,2-3,5-6H2,1H3.
What are the key properties of 1-butylsulfanyl-3,4,4,5,5,6,6,6-octafluorohex-2-ene?
1-butylsulfanyl-3,4,4,5,5,6,6,6-octafluorohex-2-ene has a molecular weight of 316.26 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-3,4,4,5,5,6,6,6-octafluorohex-2-ene is sourced from PubChem (CID 71429344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).