6-(1,1,2,2,3,3,4,4-octafluorobutyl)-6-propylsulfanyl-2,5-dihydrothiopyran-5-ol

C12H14F8OS2 — CID 15312188

IUPAC6-(1,1,2,2,3,3,4,4-octafluorobutyl)-6-propylsulfanyl-2,5-dihydrothiopyran-5-ol
SMILESCCCSC1(C(F)(F)C(F)(F)C(F)(F)C(F)F)SCC=CC1O
InChIInChI=1S/C12H14F8OS2/c1-2-5-22-10(7(21)4-3-6-23-10)12(19,20)11(17,18)9(15,16)8(13)14/h3-4,7-8,21H,2,5-6H2,1H3
InChIKeyQMLQFEDRKAYGBL-UHFFFAOYSA-N
MW390.36 g/mol
LogP4.66
Rot. Bonds7

About 6-(1,1,2,2,3,3,4,4-octafluorobutyl)-6-propylsulfanyl-2,5-dihydrothiopyran-5-ol

6-(1,1,2,2,3,3,4,4-octafluorobutyl)-6-propylsulfanyl-2,5-dihydrothiopyran-5-ol (PubChem CID 15312188) has the molecular formula C12H14F8OS2 and a molecular weight of 390.36 g/mol. Its IUPAC name is 6-(1,1,2,2,3,3,4,4-octafluorobutyl)-6-propylsulfanyl-2,5-dihydrothiopyran-5-ol.

Molecular Properties

Compound Name6-(1,1,2,2,3,3,4,4-octafluorobutyl)-6-propylsulfanyl-2,5-dihydrothiopyran-5-ol
PubChem CID15312188
Molecular FormulaC12H14F8OS2
Molecular Weight390.36 g/mol
Exact Mass390.04
IUPAC Name6-(1,1,2,2,3,3,4,4-octafluorobutyl)-6-propylsulfanyl-2,5-dihydrothiopyran-5-ol
SMILESCCCSC1(C(F)(F)C(F)(F)C(F)(F)C(F)F)SCC=CC1O
InChIInChI=1S/C12H14F8OS2/c1-2-5-22-10(7(21)4-3-6-23-10)12(19,20)11(17,18)9(15,16)8(13)14/h3-4,7-8,21H,2,5-6H2,1H3
InChIKeyQMLQFEDRKAYGBL-UHFFFAOYSA-N
XLogP4.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1,2,2,3,3,4,4-octafluorobutyl)-6-propylsulfanyl-2,5-dihydrothiopyran-5-ol?
The IUPAC name of 6-(1,1,2,2,3,3,4,4-octafluorobutyl)-6-propylsulfanyl-2,5-dihydrothiopyran-5-ol (CID 15312188) is 6-(1,1,2,2,3,3,4,4-octafluorobutyl)-6-propylsulfanyl-2,5-dihydrothiopyran-5-ol.
What is the SMILES notation for 6-(1,1,2,2,3,3,4,4-octafluorobutyl)-6-propylsulfanyl-2,5-dihydrothiopyran-5-ol?
The canonical SMILES for 6-(1,1,2,2,3,3,4,4-octafluorobutyl)-6-propylsulfanyl-2,5-dihydrothiopyran-5-ol is CCCSC1(C(F)(F)C(F)(F)C(F)(F)C(F)F)SCC=CC1O.
What is the InChIKey of 6-(1,1,2,2,3,3,4,4-octafluorobutyl)-6-propylsulfanyl-2,5-dihydrothiopyran-5-ol?
The InChIKey is QMLQFEDRKAYGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F8OS2/c1-2-5-22-10(7(21)4-3-6-23-10)12(19,20)11(17,18)9(15,16)8(13)14/h3-4,7-8,21H,2,5-6H2,1H3.
What are the key properties of 6-(1,1,2,2,3,3,4,4-octafluorobutyl)-6-propylsulfanyl-2,5-dihydrothiopyran-5-ol?
6-(1,1,2,2,3,3,4,4-octafluorobutyl)-6-propylsulfanyl-2,5-dihydrothiopyran-5-ol has a molecular weight of 390.36 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1,2,2,3,3,4,4-octafluorobutyl)-6-propylsulfanyl-2,5-dihydrothiopyran-5-ol is sourced from PubChem (CID 15312188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).