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

C10H9F13S — CID 10092845

IUPAC1-butylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane
SMILESCCCCSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F13S/c1-2-3-4-24-10(22,23)8(17,18)6(13,14)5(11,12)7(15,16)9(19,20)21/h2-4H2,1H3
InChIKeyUWLAEJRVJTZOMO-UHFFFAOYSA-N
MW408.22 g/mol
LogP6.22
Rot. Bonds8

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

1-butylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane (PubChem CID 10092845) has the molecular formula C10H9F13S and a molecular weight of 408.22 g/mol. Its IUPAC name is 1-butylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane.

Molecular Properties

Compound Name1-butylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane
PubChem CID10092845
Molecular FormulaC10H9F13S
Molecular Weight408.22 g/mol
Exact Mass408.02
IUPAC Name1-butylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane
SMILESCCCCSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F13S/c1-2-3-4-24-10(22,23)8(17,18)6(13,14)5(11,12)7(15,16)9(19,20)21/h2-4H2,1H3
InChIKeyUWLAEJRVJTZOMO-UHFFFAOYSA-N
XLogP6.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.22
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-butylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane with MolForge

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Related Compounds

Bis[2-(heptadecafluorooctyl)ethyl] sulfide
CID 11274953
4,4-Bis(ethylsulfanyl)-1,1,1,2,2,3,3-heptafluorobutane
CID 10040699
Methyl(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) sulfide
CID 11202964
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Pentadecafluoroheptylsulfanyl)octane
CID 10505969
1-[(Trifluoromethyl)sulfanyl]heptane
CID 12670658
Hexyl(trifluoromethyl) sulfide
CID 21730948
Propyl 2,2,3,3,4,4,5,5-octafluoropentanedithioate
CID 4737272
2,2,2',2'-Tetrafluorodipropyl sulfide
CID 129670314
1,1-Difluoroethylsulfanylcyclohexane
CID 135080428
1-[(2,2,3,3-Tetrafluoropropyl)thio]pentane
CID 2259847
Kvmixdskqrmypo-uhfffaoysa-
CID 13101897
Bis 6:2 fluorotelomer thioether
CID 13444262

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane?
The IUPAC name of 1-butylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane (CID 10092845) is 1-butylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane.
What is the SMILES notation for 1-butylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane?
The canonical SMILES for 1-butylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane is CCCCSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-butylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane?
The InChIKey is UWLAEJRVJTZOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F13S/c1-2-3-4-24-10(22,23)8(17,18)6(13,14)5(11,12)7(15,16)9(19,20)21/h2-4H2,1H3.
What are the key properties of 1-butylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane?
1-butylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane has a molecular weight of 408.22 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane is sourced from PubChem (CID 10092845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).