4,4-bis(ethylsulfanyl)-1,1,1,2,2,3,3-heptafluorobutane

C8H11F7S2 — CID 10040699

IUPAC4,4-bis(ethylsulfanyl)-1,1,1,2,2,3,3-heptafluorobutane
SMILESCCSC(SCC)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H11F7S2/c1-3-16-5(17-4-2)6(9,10)7(11,12)8(13,14)15/h5H,3-4H2,1-2H3
InChIKeyLJBIKALQNZIBRR-UHFFFAOYSA-N
MW304.30 g/mol
LogP4.65
Rot. Bonds6

About 4,4-bis(ethylsulfanyl)-1,1,1,2,2,3,3-heptafluorobutane

4,4-bis(ethylsulfanyl)-1,1,1,2,2,3,3-heptafluorobutane (PubChem CID 10040699) has the molecular formula C8H11F7S2 and a molecular weight of 304.30 g/mol. Its IUPAC name is 4,4-bis(ethylsulfanyl)-1,1,1,2,2,3,3-heptafluorobutane.

Molecular Properties

Compound Name4,4-bis(ethylsulfanyl)-1,1,1,2,2,3,3-heptafluorobutane
PubChem CID10040699
Molecular FormulaC8H11F7S2
Molecular Weight304.30 g/mol
Exact Mass304.02
IUPAC Name4,4-bis(ethylsulfanyl)-1,1,1,2,2,3,3-heptafluorobutane
SMILESCCSC(SCC)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H11F7S2/c1-3-16-5(17-4-2)6(9,10)7(11,12)8(13,14)15/h5H,3-4H2,1-2H3
InChIKeyLJBIKALQNZIBRR-UHFFFAOYSA-N
XLogP4.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3,3-Bis-ethylsulfanyl-1,1,1,2,2-pentafluoro-propane
CID 10400060
2,2-Diethylthiohexafluoropropane
CID 12567447
Propyl 2,2,3,3,4,4,5,5-octafluoropentanedithioate
CID 4737272
Butyl trifluorodithioacetate
CID 4739340
Ethyl 2,2,3,3,4,4,4-heptafluorobutanedithioate
CID 15324453
Propyl 2,2,3,3,4,4,4-heptafluorobutanedithioate
CID 15324455
2,2,2',2'-Tetrafluorodipropyl sulfide
CID 129670314
1-[(2,2,3,3-Tetrafluoropropyl)thio]pentane
CID 2259847
1,1,1-Trifluoro-3,3-bis(propylsulfanyl)propane
CID 10824348
Kvmixdskqrmypo-uhfffaoysa-
CID 13101897
2-Methyl-2,4-bis(trifluoromethyl)-1,3-dithiolane
CID 13509796
Butyl 2,2,3,3,3-pentafluoropropanedithioate
CID 101413111

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(ethylsulfanyl)-1,1,1,2,2,3,3-heptafluorobutane?
The IUPAC name of 4,4-bis(ethylsulfanyl)-1,1,1,2,2,3,3-heptafluorobutane (CID 10040699) is 4,4-bis(ethylsulfanyl)-1,1,1,2,2,3,3-heptafluorobutane.
What is the SMILES notation for 4,4-bis(ethylsulfanyl)-1,1,1,2,2,3,3-heptafluorobutane?
The canonical SMILES for 4,4-bis(ethylsulfanyl)-1,1,1,2,2,3,3-heptafluorobutane is CCSC(SCC)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4-bis(ethylsulfanyl)-1,1,1,2,2,3,3-heptafluorobutane?
The InChIKey is LJBIKALQNZIBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F7S2/c1-3-16-5(17-4-2)6(9,10)7(11,12)8(13,14)15/h5H,3-4H2,1-2H3.
What are the key properties of 4,4-bis(ethylsulfanyl)-1,1,1,2,2,3,3-heptafluorobutane?
4,4-bis(ethylsulfanyl)-1,1,1,2,2,3,3-heptafluorobutane has a molecular weight of 304.30 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(ethylsulfanyl)-1,1,1,2,2,3,3-heptafluorobutane is sourced from PubChem (CID 10040699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).