16,16,16-trifluorohexadecane-1-thiol

C16H31F3S — CID 71358276

IUPAC16,16,16-trifluorohexadecane-1-thiol
SMILESFC(F)(F)CCCCCCCCCCCCCCCS
InChIInChI=1S/C16H31F3S/c17-16(18,19)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-20/h20H,1-15H2
InChIKeySQXFOMGKPIIBQP-UHFFFAOYSA-N
MW312.49 g/mol
LogP6.94
Rot. Bonds14

About 16,16,16-trifluorohexadecane-1-thiol

16,16,16-trifluorohexadecane-1-thiol (PubChem CID 71358276) has the molecular formula C16H31F3S and a molecular weight of 312.49 g/mol. Its IUPAC name is 16,16,16-trifluorohexadecane-1-thiol.

Molecular Properties

Compound Name16,16,16-trifluorohexadecane-1-thiol
PubChem CID71358276
Molecular FormulaC16H31F3S
Molecular Weight312.49 g/mol
Exact Mass312.21
IUPAC Name16,16,16-trifluorohexadecane-1-thiol
SMILESFC(F)(F)CCCCCCCCCCCCCCCS
InChIInChI=1S/C16H31F3S/c17-16(18,19)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-20/h20H,1-15H2
InChIKeySQXFOMGKPIIBQP-UHFFFAOYSA-N
XLogP6.94
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.49
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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
13,13,13-Trifluorotridecane-1-thiol
CID 22121617
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
Disulfide, bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)
CID 11764143
10,10,10-Trifluoro-1-decanethiol
CID 10236132
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heptadecafluorododecane-1-thiol
CID 11364194
5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluorodecane-1-thiol
CID 15545311
11-(Pentafluoroethyl)-1-undecanethiol
CID 15891531
11,11,12,12,13,13,13-Heptafluorotridecane-1-thiol
CID 15891532

Frequently Asked Questions

What is the IUPAC name of 16,16,16-trifluorohexadecane-1-thiol?
The IUPAC name of 16,16,16-trifluorohexadecane-1-thiol (CID 71358276) is 16,16,16-trifluorohexadecane-1-thiol.
What is the SMILES notation for 16,16,16-trifluorohexadecane-1-thiol?
The canonical SMILES for 16,16,16-trifluorohexadecane-1-thiol is FC(F)(F)CCCCCCCCCCCCCCCS.
What is the InChIKey of 16,16,16-trifluorohexadecane-1-thiol?
The InChIKey is SQXFOMGKPIIBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3S/c17-16(18,19)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-20/h20H,1-15H2.
What are the key properties of 16,16,16-trifluorohexadecane-1-thiol?
16,16,16-trifluorohexadecane-1-thiol has a molecular weight of 312.49 g/mol, XLogP of 6.94, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16,16,16-trifluorohexadecane-1-thiol is sourced from PubChem (CID 71358276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).