1,1,1,2,2-pentafluoro-4-prop-2-enylsulfanylbutane

C7H9F5S — CID 45075656

IUPAC1,1,1,2,2-pentafluoro-4-prop-2-enylsulfanylbutane
SMILESC=CCSCCC(F)(F)C(F)(F)F
InChIInChI=1S/C7H9F5S/c1-2-4-13-5-3-6(8,9)7(10,11)12/h2H,1,3-5H2
InChIKeyRMDYPTXKYORHQE-UHFFFAOYSA-N
MW220.21 g/mol
LogP3.49
Rot. Bonds5

About 1,1,1,2,2-pentafluoro-4-prop-2-enylsulfanylbutane

1,1,1,2,2-pentafluoro-4-prop-2-enylsulfanylbutane (PubChem CID 45075656) has the molecular formula C7H9F5S and a molecular weight of 220.21 g/mol. Its IUPAC name is 1,1,1,2,2-pentafluoro-4-prop-2-enylsulfanylbutane.

Molecular Properties

Compound Name1,1,1,2,2-pentafluoro-4-prop-2-enylsulfanylbutane
PubChem CID45075656
Molecular FormulaC7H9F5S
Molecular Weight220.21 g/mol
Exact Mass220.03
IUPAC Name1,1,1,2,2-pentafluoro-4-prop-2-enylsulfanylbutane
SMILESC=CCSCCC(F)(F)C(F)(F)F
InChIInChI=1S/C7H9F5S/c1-2-4-13-5-3-6(8,9)7(10,11)12/h2H,1,3-5H2
InChIKeyRMDYPTXKYORHQE-UHFFFAOYSA-N
XLogP3.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 53.49
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 1,1,1,2,2-pentafluoro-4-prop-2-enylsulfanylbutane?
The IUPAC name of 1,1,1,2,2-pentafluoro-4-prop-2-enylsulfanylbutane (CID 45075656) is 1,1,1,2,2-pentafluoro-4-prop-2-enylsulfanylbutane.
What is the SMILES notation for 1,1,1,2,2-pentafluoro-4-prop-2-enylsulfanylbutane?
The canonical SMILES for 1,1,1,2,2-pentafluoro-4-prop-2-enylsulfanylbutane is C=CCSCCC(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2-pentafluoro-4-prop-2-enylsulfanylbutane?
The InChIKey is RMDYPTXKYORHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F5S/c1-2-4-13-5-3-6(8,9)7(10,11)12/h2H,1,3-5H2.
What are the key properties of 1,1,1,2,2-pentafluoro-4-prop-2-enylsulfanylbutane?
1,1,1,2,2-pentafluoro-4-prop-2-enylsulfanylbutane has a molecular weight of 220.21 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2-pentafluoro-4-prop-2-enylsulfanylbutane is sourced from PubChem (CID 45075656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).