4,4,5,5,5-pentafluoro-3-methyl-1-propylsulfanylpent-2-ene

C9H13F5S — CID 90974987

IUPAC4,4,5,5,5-pentafluoro-3-methyl-1-propylsulfanylpent-2-ene
SMILESCCCSCC=C(C)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H13F5S/c1-3-5-15-6-4-7(2)8(10,11)9(12,13)14/h4H,3,5-6H2,1-2H3
InChIKeyJIBDJZVFTRLTAN-UHFFFAOYSA-N
MW248.26 g/mol
LogP4.27
Rot. Bonds5

About 4,4,5,5,5-pentafluoro-3-methyl-1-propylsulfanylpent-2-ene

4,4,5,5,5-pentafluoro-3-methyl-1-propylsulfanylpent-2-ene (PubChem CID 90974987) has the molecular formula C9H13F5S and a molecular weight of 248.26 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoro-3-methyl-1-propylsulfanylpent-2-ene.

Molecular Properties

Compound Name4,4,5,5,5-pentafluoro-3-methyl-1-propylsulfanylpent-2-ene
PubChem CID90974987
Molecular FormulaC9H13F5S
Molecular Weight248.26 g/mol
Exact Mass248.07
IUPAC Name4,4,5,5,5-pentafluoro-3-methyl-1-propylsulfanylpent-2-ene
SMILESCCCSCC=C(C)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H13F5S/c1-3-5-15-6-4-7(2)8(10,11)9(12,13)14/h4H,3,5-6H2,1-2H3
InChIKeyJIBDJZVFTRLTAN-UHFFFAOYSA-N
XLogP4.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,5-pentafluoro-3-methyl-1-propylsulfanylpent-2-ene?
The IUPAC name of 4,4,5,5,5-pentafluoro-3-methyl-1-propylsulfanylpent-2-ene (CID 90974987) is 4,4,5,5,5-pentafluoro-3-methyl-1-propylsulfanylpent-2-ene.
What is the SMILES notation for 4,4,5,5,5-pentafluoro-3-methyl-1-propylsulfanylpent-2-ene?
The canonical SMILES for 4,4,5,5,5-pentafluoro-3-methyl-1-propylsulfanylpent-2-ene is CCCSCC=C(C)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,5-pentafluoro-3-methyl-1-propylsulfanylpent-2-ene?
The InChIKey is JIBDJZVFTRLTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F5S/c1-3-5-15-6-4-7(2)8(10,11)9(12,13)14/h4H,3,5-6H2,1-2H3.
What are the key properties of 4,4,5,5,5-pentafluoro-3-methyl-1-propylsulfanylpent-2-ene?
4,4,5,5,5-pentafluoro-3-methyl-1-propylsulfanylpent-2-ene has a molecular weight of 248.26 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,5-pentafluoro-3-methyl-1-propylsulfanylpent-2-ene is sourced from PubChem (CID 90974987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).