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

C8H7F11S — CID 87198803

IUPAC1,1,2,2,3,3,4,4,5,5,6-undecafluorooctane-1-thiol
SMILESCCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S
InChIInChI=1S/C8H7F11S/c1-2-3(9)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h3,20H,2H2,1H3
InChIKeyWEPCDDGRZLYHAX-UHFFFAOYSA-N
MW344.19 g/mol
LogP4.80
Rot. Bonds6

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

1,1,2,2,3,3,4,4,5,5,6-undecafluorooctane-1-thiol (PubChem CID 87198803) has the molecular formula C8H7F11S and a molecular weight of 344.19 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6-undecafluorooctane-1-thiol.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6-undecafluorooctane-1-thiol
PubChem CID87198803
Molecular FormulaC8H7F11S
Molecular Weight344.19 g/mol
Exact Mass344.01
IUPAC Name1,1,2,2,3,3,4,4,5,5,6-undecafluorooctane-1-thiol
SMILESCCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S
InChIInChI=1S/C8H7F11S/c1-2-3(9)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h3,20H,2H2,1H3
InChIKeyWEPCDDGRZLYHAX-UHFFFAOYSA-N
XLogP4.80
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 54.80
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

1,1,2,2-Tetrahydroperfluorodecanethiol
CID 542755
2-(Perfluorohexyl)ethanethiol
CID 2776277
1,1,2,2-Tetrahydroperfluorododecanethiol
CID 14473341
Thiols, C10-20, gamma-omega-perfluoro
CID 109608
Heptadecafluoro-1-decanethiol
CID 87266937
Nonafluoro-1-hexanethiol
CID 140806510
1-Tetradecanethiol, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluoro-
CID 549865
1,1,2,4,5,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-Pentacosafluoropentadecane-3-thiol
CID 17785617
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Icosafluorodecane-1-thiol
CID 18387026
1,1,2,3,3,4,4,5,5,6,6,7,7-Tridecafluorooctane-1-thiol
CID 18402453
1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Octadecafluorodecane-1-thiol
CID 18698899
2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Hexadecafluorononane-2-thiol
CID 21650710

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6-undecafluorooctane-1-thiol?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6-undecafluorooctane-1-thiol (CID 87198803) is 1,1,2,2,3,3,4,4,5,5,6-undecafluorooctane-1-thiol.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6-undecafluorooctane-1-thiol?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6-undecafluorooctane-1-thiol is CCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6-undecafluorooctane-1-thiol?
The InChIKey is WEPCDDGRZLYHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F11S/c1-2-3(9)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h3,20H,2H2,1H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6-undecafluorooctane-1-thiol?
1,1,2,2,3,3,4,4,5,5,6-undecafluorooctane-1-thiol has a molecular weight of 344.19 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6-undecafluorooctane-1-thiol is sourced from PubChem (CID 87198803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).