3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-2-thiol

C8H5F13S — CID 54393940

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-2-thiol
SMILESCC(S)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F13S/c1-2(22)3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2,22H,1H3
InChIKeyVIPHUFIUASFTCJ-UHFFFAOYSA-N
MW380.17 g/mol
LogP5.04
Rot. Bonds5

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-2-thiol

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-2-thiol (PubChem CID 54393940) has the molecular formula C8H5F13S and a molecular weight of 380.17 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-2-thiol.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-2-thiol
PubChem CID54393940
Molecular FormulaC8H5F13S
Molecular Weight380.17 g/mol
Exact Mass379.99
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-2-thiol
SMILESCC(S)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F13S/c1-2(22)3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2,22H,1H3
InChIKeyVIPHUFIUASFTCJ-UHFFFAOYSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.17
LogP ≤ 55.04
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
12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-Heptadecafluorononadecanethiol
CID 88882798
Thiols, C10-20, gamma-omega-perfluoro
CID 109608
Methyl(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) sulfide
CID 11202964
Heptadecafluoro-1-decanethiol
CID 87266937
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
12,12,13,13,14,14,15,15,16,16,17,17,17-Tridecafluoro-1-heptadecanethiol
CID 102375210
11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-Heptadecafluorooctadecane-1-thiol
CID 11456105
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heptadecafluorododecane-1-thiol
CID 11364194
(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)methyl sulfide
CID 11406736

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-2-thiol?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-2-thiol (CID 54393940) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-2-thiol.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-2-thiol?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-2-thiol is CC(S)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-2-thiol?
The InChIKey is VIPHUFIUASFTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F13S/c1-2(22)3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2,22H,1H3.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-2-thiol?
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-2-thiol has a molecular weight of 380.17 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-2-thiol is sourced from PubChem (CID 54393940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).