1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfanyl)octane

C15H17F15S — CID 10505969

IUPAC1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfanyl)octane
SMILESCCCCCCCCSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H17F15S/c1-2-3-4-5-6-7-8-31-15(29,30)13(24,25)11(20,21)9(16,17)10(18,19)12(22,23)14(26,27)28/h2-8H2,1H3
InChIKeyRHNWLPZSNWEION-UHFFFAOYSA-N
MW514.34 g/mol
LogP8.41
Rot. Bonds13

About 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfanyl)octane

1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfanyl)octane (PubChem CID 10505969) has the molecular formula C15H17F15S and a molecular weight of 514.34 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfanyl)octane.

Molecular Properties

Compound Name1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfanyl)octane
PubChem CID10505969
Molecular FormulaC15H17F15S
Molecular Weight514.34 g/mol
Exact Mass514.08
IUPAC Name1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfanyl)octane
SMILESCCCCCCCCSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H17F15S/c1-2-3-4-5-6-7-8-31-15(29,30)13(24,25)11(20,21)9(16,17)10(18,19)12(22,23)14(26,27)28/h2-8H2,1H3
InChIKeyRHNWLPZSNWEION-UHFFFAOYSA-N
XLogP8.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.34
LogP ≤ 58.41
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'}

Analyze 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfanyl)octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfanyl)octane?
The IUPAC name of 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfanyl)octane (CID 10505969) is 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfanyl)octane.
What is the SMILES notation for 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfanyl)octane?
The canonical SMILES for 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfanyl)octane is CCCCCCCCSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfanyl)octane?
The InChIKey is RHNWLPZSNWEION-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F15S/c1-2-3-4-5-6-7-8-31-15(29,30)13(24,25)11(20,21)9(16,17)10(18,19)12(22,23)14(26,27)28/h2-8H2,1H3.
What are the key properties of 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfanyl)octane?
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfanyl)octane has a molecular weight of 514.34 g/mol, XLogP of 8.41, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfanyl)octane is sourced from PubChem (CID 10505969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).