1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methylsulfanylheptane

C8H5F13S — CID 129075143

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methylsulfanylheptane
SMILESCSCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F13S/c1-22-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2H2,1H3
InChIKeyMHXZUWRIFLHLCZ-UHFFFAOYSA-N
MW380.17 g/mol
LogP5.09
Rot. Bonds6

About 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methylsulfanylheptane

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methylsulfanylheptane (PubChem CID 129075143) has the molecular formula C8H5F13S and a molecular weight of 380.17 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methylsulfanylheptane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methylsulfanylheptane
PubChem CID129075143
Molecular FormulaC8H5F13S
Molecular Weight380.17 g/mol
Exact Mass379.99
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methylsulfanylheptane
SMILESCSCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F13S/c1-22-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2H2,1H3
InChIKeyMHXZUWRIFLHLCZ-UHFFFAOYSA-N
XLogP5.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.17
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 175957898
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CID 59685379

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methylsulfanylheptane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methylsulfanylheptane (CID 129075143) is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methylsulfanylheptane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methylsulfanylheptane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methylsulfanylheptane is CSCC(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-7-methylsulfanylheptane?
The InChIKey is MHXZUWRIFLHLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F13S/c1-22-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2H2,1H3.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methylsulfanylheptane?
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methylsulfanylheptane has a molecular weight of 380.17 g/mol, XLogP of 5.09, 6 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-7-methylsulfanylheptane is sourced from PubChem (CID 129075143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).