1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecane-1-thiol

C10H5F17S — CID 87266937

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecane-1-thiol
SMILESCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S
InChIInChI=1S/C10H5F17S/c1-2(11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)28/h2,28H,1H3
InChIKeyWMQNFZOOWDUHAO-UHFFFAOYSA-N
MW480.18 g/mol
LogP6.31
Rot. Bonds8

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecane-1-thiol

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecane-1-thiol (PubChem CID 87266937) has the molecular formula C10H5F17S and a molecular weight of 480.18 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecane-1-thiol.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecane-1-thiol
PubChem CID87266937
Molecular FormulaC10H5F17S
Molecular Weight480.18 g/mol
Exact Mass479.98
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecane-1-thiol
SMILESCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S
InChIInChI=1S/C10H5F17S/c1-2(11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)28/h2,28H,1H3
InChIKeyWMQNFZOOWDUHAO-UHFFFAOYSA-N
XLogP6.31
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.18
LogP ≤ 56.31
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
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
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Hexadecafluorooctane-1-thiol
CID 21881287

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecane-1-thiol?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecane-1-thiol (CID 87266937) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecane-1-thiol.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecane-1-thiol?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecane-1-thiol is CC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecane-1-thiol?
The InChIKey is WMQNFZOOWDUHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F17S/c1-2(11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)28/h2,28H,1H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecane-1-thiol?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecane-1-thiol has a molecular weight of 480.18 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecane-1-thiol is sourced from PubChem (CID 87266937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).