12,12,13,13,13-pentafluorotridecane-1-thiol

C13H23F5S — CID 15891531

IUPAC12,12,13,13,13-pentafluorotridecane-1-thiol
SMILESFC(F)(F)C(F)(F)CCCCCCCCCCCS
InChIInChI=1S/C13H23F5S/c14-12(15,13(16,17)18)10-8-6-4-2-1-3-5-7-9-11-19/h19H,1-11H2
InChIKeyXBHUSTFQBDACKB-UHFFFAOYSA-N
MW306.38 g/mol
LogP6.01
Rot. Bonds11

About 12,12,13,13,13-pentafluorotridecane-1-thiol

12,12,13,13,13-pentafluorotridecane-1-thiol (PubChem CID 15891531) has the molecular formula C13H23F5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 12,12,13,13,13-pentafluorotridecane-1-thiol.

Molecular Properties

Compound Name12,12,13,13,13-pentafluorotridecane-1-thiol
PubChem CID15891531
Molecular FormulaC13H23F5S
Molecular Weight306.38 g/mol
Exact Mass306.14
IUPAC Name12,12,13,13,13-pentafluorotridecane-1-thiol
SMILESFC(F)(F)C(F)(F)CCCCCCCCCCCS
InChIInChI=1S/C13H23F5S/c14-12(15,13(16,17)18)10-8-6-4-2-1-3-5-7-9-11-19/h19H,1-11H2
InChIKeyXBHUSTFQBDACKB-UHFFFAOYSA-N
XLogP6.01
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.38
LogP ≤ 56.01
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
1-(Trifluoromethyldisulfanyl)octane
CID 10490681

Frequently Asked Questions

What is the IUPAC name of 12,12,13,13,13-pentafluorotridecane-1-thiol?
The IUPAC name of 12,12,13,13,13-pentafluorotridecane-1-thiol (CID 15891531) is 12,12,13,13,13-pentafluorotridecane-1-thiol.
What is the SMILES notation for 12,12,13,13,13-pentafluorotridecane-1-thiol?
The canonical SMILES for 12,12,13,13,13-pentafluorotridecane-1-thiol is FC(F)(F)C(F)(F)CCCCCCCCCCCS.
What is the InChIKey of 12,12,13,13,13-pentafluorotridecane-1-thiol?
The InChIKey is XBHUSTFQBDACKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F5S/c14-12(15,13(16,17)18)10-8-6-4-2-1-3-5-7-9-11-19/h19H,1-11H2.
What are the key properties of 12,12,13,13,13-pentafluorotridecane-1-thiol?
12,12,13,13,13-pentafluorotridecane-1-thiol has a molecular weight of 306.38 g/mol, XLogP of 6.01, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12,13,13,13-pentafluorotridecane-1-thiol is sourced from PubChem (CID 15891531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).