1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylsulfanyloctane

C9H7F13S — CID 11406736

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylsulfanyloctane
SMILESCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F13S/c1-23-3-2-4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h2-3H2,1H3
InChIKeyBWLVTJKHCKWTAP-UHFFFAOYSA-N
MW394.20 g/mol
LogP5.48
Rot. Bonds7

About 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylsulfanyloctane

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylsulfanyloctane (PubChem CID 11406736) has the molecular formula C9H7F13S and a molecular weight of 394.20 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylsulfanyloctane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylsulfanyloctane
PubChem CID11406736
Molecular FormulaC9H7F13S
Molecular Weight394.20 g/mol
Exact Mass394.01
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylsulfanyloctane
SMILESCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F13S/c1-23-3-2-4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h2-3H2,1H3
InChIKeyBWLVTJKHCKWTAP-UHFFFAOYSA-N
XLogP5.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.20
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylsulfanyloctane 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-tridecafluoro-8-methylsulfanyloctane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylsulfanyloctane (CID 11406736) is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylsulfanyloctane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylsulfanyloctane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylsulfanyloctane is CSCCC(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-tridecafluoro-8-methylsulfanyloctane?
The InChIKey is BWLVTJKHCKWTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F13S/c1-23-3-2-4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h2-3H2,1H3.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylsulfanyloctane?
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylsulfanyloctane has a molecular weight of 394.20 g/mol, XLogP of 5.48, 7 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-tridecafluoro-8-methylsulfanyloctane is sourced from PubChem (CID 11406736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).