5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-1-thiol

C12H9F17S — CID 11364194

IUPAC5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-1-thiol
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCS
InChIInChI=1S/C12H9F17S/c13-5(14,3-1-2-4-30)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h30H,1-4H2
InChIKeyFYXGLJLFROBKMJ-UHFFFAOYSA-N
MW508.24 g/mol
LogP7.10
Rot. Bonds10

About 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-1-thiol

5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-1-thiol (PubChem CID 11364194) has the molecular formula C12H9F17S and a molecular weight of 508.24 g/mol. Its IUPAC name is 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-1-thiol.

Molecular Properties

Compound Name5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-1-thiol
PubChem CID11364194
Molecular FormulaC12H9F17S
Molecular Weight508.24 g/mol
Exact Mass508.02
IUPAC Name5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-1-thiol
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCS
InChIInChI=1S/C12H9F17S/c13-5(14,3-1-2-4-30)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h30H,1-4H2
InChIKeyFYXGLJLFROBKMJ-UHFFFAOYSA-N
XLogP7.10
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.24
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
Bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) disulphide
CID 3016400
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
13,13,13-Trifluorotridecane-1-thiol
CID 22121617
16,16,16-Trifluorohexadecane-1-thiol
CID 71358276
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
Disulfide, bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)
CID 11764143

Frequently Asked Questions

What is the IUPAC name of 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-1-thiol?
The IUPAC name of 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-1-thiol (CID 11364194) is 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-1-thiol.
What is the SMILES notation for 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-1-thiol?
The canonical SMILES for 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-1-thiol is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCS.
What is the InChIKey of 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-1-thiol?
The InChIKey is FYXGLJLFROBKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F17S/c13-5(14,3-1-2-4-30)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h30H,1-4H2.
What are the key properties of 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-1-thiol?
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-1-thiol has a molecular weight of 508.24 g/mol, XLogP of 7.10, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-1-thiol is sourced from PubChem (CID 11364194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).