pentafluoro-[4-(5-propyl-1,3-dioxan-2-yl)phenyl]-λ6-sulfane

C13H17F5O2S — CID 101074400

IUPACpentafluoro-[4-(5-propyl-1,3-dioxan-2-yl)phenyl]-λ6-sulfane
SMILESCCCC1COC(c2ccc(S(F)(F)(F)(F)F)cc2)OC1
InChIInChI=1S/C13H17F5O2S/c1-2-3-10-8-19-13(20-9-10)11-4-6-12(7-5-11)21(14,15,16,17)18/h4-7,10,13H,2-3,8-9H2,1H3
InChIKeyPPSKMOHGLTYKSD-UHFFFAOYSA-N
MW332.33 g/mol
LogP5.81
Rot. Bonds4

About pentafluoro-[4-(5-propyl-1,3-dioxan-2-yl)phenyl]-λ6-sulfane

pentafluoro-[4-(5-propyl-1,3-dioxan-2-yl)phenyl]-λ6-sulfane (PubChem CID 101074400) has the molecular formula C13H17F5O2S and a molecular weight of 332.33 g/mol. Its IUPAC name is pentafluoro-[4-(5-propyl-1,3-dioxan-2-yl)phenyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[4-(5-propyl-1,3-dioxan-2-yl)phenyl]-λ6-sulfane
PubChem CID101074400
Molecular FormulaC13H17F5O2S
Molecular Weight332.33 g/mol
Exact Mass332.09
IUPAC Namepentafluoro-[4-(5-propyl-1,3-dioxan-2-yl)phenyl]-λ6-sulfane
SMILESCCCC1COC(c2ccc(S(F)(F)(F)(F)F)cc2)OC1
InChIInChI=1S/C13H17F5O2S/c1-2-3-10-8-19-13(20-9-10)11-4-6-12(7-5-11)21(14,15,16,17)18/h4-7,10,13H,2-3,8-9H2,1H3
InChIKeyPPSKMOHGLTYKSD-UHFFFAOYSA-N
XLogP5.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.33
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of pentafluoro-[4-(5-propyl-1,3-dioxan-2-yl)phenyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[4-(5-propyl-1,3-dioxan-2-yl)phenyl]-λ6-sulfane (CID 101074400) is pentafluoro-[4-(5-propyl-1,3-dioxan-2-yl)phenyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[4-(5-propyl-1,3-dioxan-2-yl)phenyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[4-(5-propyl-1,3-dioxan-2-yl)phenyl]-λ6-sulfane is CCCC1COC(c2ccc(S(F)(F)(F)(F)F)cc2)OC1.
What is the InChIKey of pentafluoro-[4-(5-propyl-1,3-dioxan-2-yl)phenyl]-λ6-sulfane?
The InChIKey is PPSKMOHGLTYKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F5O2S/c1-2-3-10-8-19-13(20-9-10)11-4-6-12(7-5-11)21(14,15,16,17)18/h4-7,10,13H,2-3,8-9H2,1H3.
What are the key properties of pentafluoro-[4-(5-propyl-1,3-dioxan-2-yl)phenyl]-λ6-sulfane?
pentafluoro-[4-(5-propyl-1,3-dioxan-2-yl)phenyl]-λ6-sulfane has a molecular weight of 332.33 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[4-(5-propyl-1,3-dioxan-2-yl)phenyl]-λ6-sulfane is sourced from PubChem (CID 101074400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).