1-(3,3,4,4,4-pentafluorobutan-2-ylsulfanyl)decane

C14H25F5S — CID 19782029

IUPAC1-(3,3,4,4,4-pentafluorobutan-2-ylsulfanyl)decane
SMILESCCCCCCCCCCSC(C)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H25F5S/c1-3-4-5-6-7-8-9-10-11-20-12(2)13(15,16)14(17,18)19/h12H,3-11H2,1-2H3
InChIKeyOGPJJQKDJXOQER-UHFFFAOYSA-N
MW320.41 g/mol
LogP6.45
Rot. Bonds11

About 1-(3,3,4,4,4-pentafluorobutan-2-ylsulfanyl)decane

1-(3,3,4,4,4-pentafluorobutan-2-ylsulfanyl)decane (PubChem CID 19782029) has the molecular formula C14H25F5S and a molecular weight of 320.41 g/mol. Its IUPAC name is 1-(3,3,4,4,4-pentafluorobutan-2-ylsulfanyl)decane.

Molecular Properties

Compound Name1-(3,3,4,4,4-pentafluorobutan-2-ylsulfanyl)decane
PubChem CID19782029
Molecular FormulaC14H25F5S
Molecular Weight320.41 g/mol
Exact Mass320.16
IUPAC Name1-(3,3,4,4,4-pentafluorobutan-2-ylsulfanyl)decane
SMILESCCCCCCCCCCSC(C)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H25F5S/c1-3-4-5-6-7-8-9-10-11-20-12(2)13(15,16)14(17,18)19/h12H,3-11H2,1-2H3
InChIKeyOGPJJQKDJXOQER-UHFFFAOYSA-N
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.41
LogP ≤ 56.45
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-(3,3,4,4,4-pentafluorobutan-2-ylsulfanyl)decane?
The IUPAC name of 1-(3,3,4,4,4-pentafluorobutan-2-ylsulfanyl)decane (CID 19782029) is 1-(3,3,4,4,4-pentafluorobutan-2-ylsulfanyl)decane.
What is the SMILES notation for 1-(3,3,4,4,4-pentafluorobutan-2-ylsulfanyl)decane?
The canonical SMILES for 1-(3,3,4,4,4-pentafluorobutan-2-ylsulfanyl)decane is CCCCCCCCCCSC(C)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(3,3,4,4,4-pentafluorobutan-2-ylsulfanyl)decane?
The InChIKey is OGPJJQKDJXOQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F5S/c1-3-4-5-6-7-8-9-10-11-20-12(2)13(15,16)14(17,18)19/h12H,3-11H2,1-2H3.
What are the key properties of 1-(3,3,4,4,4-pentafluorobutan-2-ylsulfanyl)decane?
1-(3,3,4,4,4-pentafluorobutan-2-ylsulfanyl)decane has a molecular weight of 320.41 g/mol, XLogP of 6.45, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4,4-pentafluorobutan-2-ylsulfanyl)decane is sourced from PubChem (CID 19782029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).