1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-thiol

C6HF11S — CID 87424981

IUPAC1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-thiol
SMILESFC1(F)C(F)(F)C(F)(F)C(F)(S)C(F)(F)C1(F)F
InChIInChI=1S/C6HF11S/c7-1(8)2(9,10)4(13,14)6(17,18)5(15,16)3(1,11)12/h18H
InChIKeyOLWKAAZOKGFNKF-UHFFFAOYSA-N
MW314.12 g/mol
LogP3.77
Rot. Bonds

About 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-thiol

1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-thiol (PubChem CID 87424981) has the molecular formula C6HF11S and a molecular weight of 314.12 g/mol. Its IUPAC name is 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-thiol.

Molecular Properties

Compound Name1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-thiol
PubChem CID87424981
Molecular FormulaC6HF11S
Molecular Weight314.12 g/mol
Exact Mass313.96
IUPAC Name1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-thiol
SMILESFC1(F)C(F)(F)C(F)(F)C(F)(S)C(F)(F)C1(F)F
InChIInChI=1S/C6HF11S/c7-1(8)2(9,10)4(13,14)6(17,18)5(15,16)3(1,11)12/h18H
InChIKeyOLWKAAZOKGFNKF-UHFFFAOYSA-N
XLogP3.77
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.12
LogP ≤ 53.77
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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Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-thiol?
The IUPAC name of 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-thiol (CID 87424981) is 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-thiol.
What is the SMILES notation for 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-thiol?
The canonical SMILES for 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-thiol is FC1(F)C(F)(F)C(F)(F)C(F)(S)C(F)(F)C1(F)F.
What is the InChIKey of 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-thiol?
The InChIKey is OLWKAAZOKGFNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HF11S/c7-1(8)2(9,10)4(13,14)6(17,18)5(15,16)3(1,11)12/h18H.
What are the key properties of 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-thiol?
1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-thiol has a molecular weight of 314.12 g/mol, XLogP of 3.77, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-thiol is sourced from PubChem (CID 87424981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).