3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-dithiol

C8H5F13S2 — CID 19689698

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-dithiol
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(S)CS
InChIInChI=1S/C8H5F13S2/c9-3(10,2(23)1-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2,22-23H,1H2
InChIKeyKWUZDOQMERZOPX-UHFFFAOYSA-N
MW412.24 g/mol
LogP4.95
Rot. Bonds6

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-dithiol

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-dithiol (PubChem CID 19689698) has the molecular formula C8H5F13S2 and a molecular weight of 412.24 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-dithiol.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-dithiol
PubChem CID19689698
Molecular FormulaC8H5F13S2
Molecular Weight412.24 g/mol
Exact Mass411.96
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-dithiol
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(S)CS
InChIInChI=1S/C8H5F13S2/c9-3(10,2(23)1-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2,22-23H,1H2
InChIKeyKWUZDOQMERZOPX-UHFFFAOYSA-N
XLogP4.95
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.24
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-dithiol 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 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-dithiol?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-dithiol (CID 19689698) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-dithiol.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-dithiol?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-dithiol is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(S)CS.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-dithiol?
The InChIKey is KWUZDOQMERZOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F13S2/c9-3(10,2(23)1-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2,22-23H,1H2.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-dithiol?
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-dithiol has a molecular weight of 412.24 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-dithiol is sourced from PubChem (CID 19689698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).