1-(1,1,2,2,2-pentafluoroethylsulfanyl)dodecane

C14H25F5S — CID 12890627

IUPAC1-(1,1,2,2,2-pentafluoroethylsulfanyl)dodecane
SMILESCCCCCCCCCCCCSC(F)(F)C(F)(F)F
InChIInChI=1S/C14H25F5S/c1-2-3-4-5-6-7-8-9-10-11-12-20-14(18,19)13(15,16)17/h2-12H2,1H3
InChIKeyZRKXHWPPLAZKLM-UHFFFAOYSA-N
MW320.41 g/mol
LogP6.80
Rot. Bonds12

About 1-(1,1,2,2,2-pentafluoroethylsulfanyl)dodecane

1-(1,1,2,2,2-pentafluoroethylsulfanyl)dodecane (PubChem CID 12890627) has the molecular formula C14H25F5S and a molecular weight of 320.41 g/mol. Its IUPAC name is 1-(1,1,2,2,2-pentafluoroethylsulfanyl)dodecane.

Molecular Properties

Compound Name1-(1,1,2,2,2-pentafluoroethylsulfanyl)dodecane
PubChem CID12890627
Molecular FormulaC14H25F5S
Molecular Weight320.41 g/mol
Exact Mass320.16
IUPAC Name1-(1,1,2,2,2-pentafluoroethylsulfanyl)dodecane
SMILESCCCCCCCCCCCCSC(F)(F)C(F)(F)F
InChIInChI=1S/C14H25F5S/c1-2-3-4-5-6-7-8-9-10-11-12-20-14(18,19)13(15,16)17/h2-12H2,1H3
InChIKeyZRKXHWPPLAZKLM-UHFFFAOYSA-N
XLogP6.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.41
LogP ≤ 56.80
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-(1,1,2,2,2-pentafluoroethylsulfanyl)dodecane?
The IUPAC name of 1-(1,1,2,2,2-pentafluoroethylsulfanyl)dodecane (CID 12890627) is 1-(1,1,2,2,2-pentafluoroethylsulfanyl)dodecane.
What is the SMILES notation for 1-(1,1,2,2,2-pentafluoroethylsulfanyl)dodecane?
The canonical SMILES for 1-(1,1,2,2,2-pentafluoroethylsulfanyl)dodecane is CCCCCCCCCCCCSC(F)(F)C(F)(F)F.
What is the InChIKey of 1-(1,1,2,2,2-pentafluoroethylsulfanyl)dodecane?
The InChIKey is ZRKXHWPPLAZKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F5S/c1-2-3-4-5-6-7-8-9-10-11-12-20-14(18,19)13(15,16)17/h2-12H2,1H3.
What are the key properties of 1-(1,1,2,2,2-pentafluoroethylsulfanyl)dodecane?
1-(1,1,2,2,2-pentafluoroethylsulfanyl)dodecane has a molecular weight of 320.41 g/mol, XLogP of 6.80, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,2-pentafluoroethylsulfanyl)dodecane is sourced from PubChem (CID 12890627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).