1,1,3,3,4,4,5,5,6,6,6-undecafluorohexane-1-thiol

C6H3F11S — CID 87800891

IUPAC1,1,3,3,4,4,5,5,6,6,6-undecafluorohexane-1-thiol
SMILESFC(F)(S)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H3F11S/c7-2(8,1-3(9,10)18)4(11,12)5(13,14)6(15,16)17/h18H,1H2
InChIKeyRUKSPJTYLVDDGF-UHFFFAOYSA-N
MW316.14 g/mol
LogP4.37
Rot. Bonds4

About 1,1,3,3,4,4,5,5,6,6,6-undecafluorohexane-1-thiol

1,1,3,3,4,4,5,5,6,6,6-undecafluorohexane-1-thiol (PubChem CID 87800891) has the molecular formula C6H3F11S and a molecular weight of 316.14 g/mol. Its IUPAC name is 1,1,3,3,4,4,5,5,6,6,6-undecafluorohexane-1-thiol.

Molecular Properties

Compound Name1,1,3,3,4,4,5,5,6,6,6-undecafluorohexane-1-thiol
PubChem CID87800891
Molecular FormulaC6H3F11S
Molecular Weight316.14 g/mol
Exact Mass315.98
IUPAC Name1,1,3,3,4,4,5,5,6,6,6-undecafluorohexane-1-thiol
SMILESFC(F)(S)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H3F11S/c7-2(8,1-3(9,10)18)4(11,12)5(13,14)6(15,16)17/h18H,1H2
InChIKeyRUKSPJTYLVDDGF-UHFFFAOYSA-N
XLogP4.37
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 54.37
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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CID 175811708
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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,4,4,5,5,6,6,6-undecafluorohexane-1-thiol?
The IUPAC name of 1,1,3,3,4,4,5,5,6,6,6-undecafluorohexane-1-thiol (CID 87800891) is 1,1,3,3,4,4,5,5,6,6,6-undecafluorohexane-1-thiol.
What is the SMILES notation for 1,1,3,3,4,4,5,5,6,6,6-undecafluorohexane-1-thiol?
The canonical SMILES for 1,1,3,3,4,4,5,5,6,6,6-undecafluorohexane-1-thiol is FC(F)(S)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,3,3,4,4,5,5,6,6,6-undecafluorohexane-1-thiol?
The InChIKey is RUKSPJTYLVDDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F11S/c7-2(8,1-3(9,10)18)4(11,12)5(13,14)6(15,16)17/h18H,1H2.
What are the key properties of 1,1,3,3,4,4,5,5,6,6,6-undecafluorohexane-1-thiol?
1,1,3,3,4,4,5,5,6,6,6-undecafluorohexane-1-thiol has a molecular weight of 316.14 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,4,4,5,5,6,6,6-undecafluorohexane-1-thiol is sourced from PubChem (CID 87800891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).