1-ethylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane

C8H5F13S — CID 23143917

IUPAC1-ethylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane
SMILESCCSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F13S/c1-2-22-8(20,21)6(15,16)4(11,12)3(9,10)5(13,14)7(17,18)19/h2H2,1H3
InChIKeyMWUGOHXXXRUHNY-UHFFFAOYSA-N
MW380.17 g/mol
LogP5.44
Rot. Bonds6

About 1-ethylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane

1-ethylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane (PubChem CID 23143917) has the molecular formula C8H5F13S and a molecular weight of 380.17 g/mol. Its IUPAC name is 1-ethylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane.

Molecular Properties

Compound Name1-ethylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane
PubChem CID23143917
Molecular FormulaC8H5F13S
Molecular Weight380.17 g/mol
Exact Mass379.99
IUPAC Name1-ethylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane
SMILESCCSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F13S/c1-2-22-8(20,21)6(15,16)4(11,12)3(9,10)5(13,14)7(17,18)19/h2H2,1H3
InChIKeyMWUGOHXXXRUHNY-UHFFFAOYSA-N
XLogP5.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.17
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 11202964
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1-[(Trifluoromethyl)sulfanyl]heptane
CID 12670658
Propyl 2,2,3,3,4,4,5,5-octafluoropentanedithioate
CID 4737272
1,1-Difluoroethylsulfanylcyclohexane
CID 135080428
1-[(2,2,3,3-Tetrafluoropropyl)thio]pentane
CID 2259847
Ethyl-1,1,2,3,3,3-hexafluoropropylsulfide
CID 533752
Wtdvlbzomoclls-uhfffaoysa-
CID 13101898
1-(1,1,2,2,3,3,3-Heptafluoropropylsulfanyl)octane
CID 15711440
1-(1,1,2,2,3,3,4,4-Octafluorobutylsulfanyl)octane
CID 15711444
1-Butylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane
CID 10092845
1-(4,4,5,5,5-Pentafluoropentylsulfanyl)nonane
CID 11396130

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane?
The IUPAC name of 1-ethylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane (CID 23143917) is 1-ethylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane.
What is the SMILES notation for 1-ethylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane?
The canonical SMILES for 1-ethylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane is CCSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-ethylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane?
The InChIKey is MWUGOHXXXRUHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F13S/c1-2-22-8(20,21)6(15,16)4(11,12)3(9,10)5(13,14)7(17,18)19/h2H2,1H3.
What are the key properties of 1-ethylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane?
1-ethylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane has a molecular weight of 380.17 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane is sourced from PubChem (CID 23143917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).