1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentane-3-thiol

C6H4F10S — CID 88884234

IUPAC1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentane-3-thiol
SMILESCC(S)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H4F10S/c1-2(17,3(7,8)5(11,12)13)4(9,10)6(14,15)16/h17H,1H3
InChIKeyYJLXQMGOHZOOQK-UHFFFAOYSA-N
MW298.15 g/mol
LogP4.07
Rot. Bonds2

About 1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentane-3-thiol

1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentane-3-thiol (PubChem CID 88884234) has the molecular formula C6H4F10S and a molecular weight of 298.15 g/mol. Its IUPAC name is 1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentane-3-thiol.

Molecular Properties

Compound Name1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentane-3-thiol
PubChem CID88884234
Molecular FormulaC6H4F10S
Molecular Weight298.15 g/mol
Exact Mass297.99
IUPAC Name1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentane-3-thiol
SMILESCC(S)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H4F10S/c1-2(17,3(7,8)5(11,12)13)4(9,10)6(14,15)16/h17H,1H3
InChIKeyYJLXQMGOHZOOQK-UHFFFAOYSA-N
XLogP4.07
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.15
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Octafluoropentanethiol
CID 129814399
1,1,1,3,3,3-Hexafluoro-2-methylpropane-2-thiol
CID 23432632
1,1,2,2,3-Pentafluoropentane-1-thiol
CID 55274920
1,1,1,2,2-Pentafluoro-3-methylpentane-3-thiol
CID 88884235
1,1,1,2,4,4,4-Heptafluoro-3-methylbutane-2,3-dithiol
CID 122575833
1,1,1,3-Tetrafluoro-2-(trifluoromethyl)butane-2,3-dithiol
CID 122575835
1,1,2,2,4,4,4-Heptafluoro-3-methylbutane-1-thiol
CID 142693968

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentane-3-thiol?
The IUPAC name of 1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentane-3-thiol (CID 88884234) is 1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentane-3-thiol.
What is the SMILES notation for 1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentane-3-thiol?
The canonical SMILES for 1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentane-3-thiol is CC(S)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentane-3-thiol?
The InChIKey is YJLXQMGOHZOOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F10S/c1-2(17,3(7,8)5(11,12)13)4(9,10)6(14,15)16/h17H,1H3.
What are the key properties of 1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentane-3-thiol?
1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentane-3-thiol has a molecular weight of 298.15 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentane-3-thiol is sourced from PubChem (CID 88884234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).