propane;2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethyl prop-2-enoate

C13H16F10O3S — CID 162738855

IUPACpropane;2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethyl prop-2-enoate
SMILESC=CC(=O)OCCSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F.CCC
InChIInChI=1S/C10H8F10O3S.C3H8/c1-2-5(21)22-3-4-24-7(12,13)6(11)23-10(19,20)8(14,15)9(16,17)18;1-3-2/h2,6H,1,3-4H2;3H2,1-2H3
InChIKeyLFYXRMFPTOKERP-UHFFFAOYSA-N
MW442.32 g/mol
LogP5.56
Rot. Bonds9

About propane;2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethyl prop-2-enoate

propane;2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethyl prop-2-enoate (PubChem CID 162738855) has the molecular formula C13H16F10O3S and a molecular weight of 442.32 g/mol. Its IUPAC name is propane;2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethyl prop-2-enoate.

Molecular Properties

Compound Namepropane;2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethyl prop-2-enoate
PubChem CID162738855
Molecular FormulaC13H16F10O3S
Molecular Weight442.32 g/mol
Exact Mass442.07
IUPAC Namepropane;2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethyl prop-2-enoate
SMILESC=CC(=O)OCCSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F.CCC
InChIInChI=1S/C10H8F10O3S.C3H8/c1-2-5(21)22-3-4-24-7(12,13)6(11)23-10(19,20)8(14,15)9(16,17)18;1-3-2/h2,6H,1,3-4H2;3H2,1-2H3
InChIKeyLFYXRMFPTOKERP-UHFFFAOYSA-N
XLogP5.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.32
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-(Ethylthio)ethyl acrylate
CID 27134
Ethyl (2E)-3-(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinyl)prop-2-enoate
CID 138396358
Ethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)prop-2-enoate
CID 162345483
2-((1,1,2-Trifluoro-2-(perfluoropropoxy)ethyl)thio)ethyl acrylate
CID 132245749
ethyl (Z)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enoate
CID 15259634
ethyl (E)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enoate
CID 134932156
2-(Tetrafluoro (trifluoromethyl)-lambda6-sulfanyl)ethyl acrylate
CID 169488853
2-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctylsulfanyl)ethyl prop-2-enoate
CID 14251552
2,3-Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl prop-2-enoate
CID 58177517
1,1,1,3,3,3-Hexafluoropropan-2-yl 3-[2-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-3-prop-2-enoyloxypropyl]sulfanylpropanoate
CID 58177522
2,3-Bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propyl prop-2-enoate
CID 58177526
1,3-Bis[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl]propan-2-yl prop-2-enoate
CID 59689367

Frequently Asked Questions

What is the IUPAC name of propane;2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethyl prop-2-enoate?
The IUPAC name of propane;2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethyl prop-2-enoate (CID 162738855) is propane;2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethyl prop-2-enoate.
What is the SMILES notation for propane;2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethyl prop-2-enoate?
The canonical SMILES for propane;2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethyl prop-2-enoate is C=CC(=O)OCCSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F.CCC.
What is the InChIKey of propane;2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethyl prop-2-enoate?
The InChIKey is LFYXRMFPTOKERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F10O3S.C3H8/c1-2-5(21)22-3-4-24-7(12,13)6(11)23-10(19,20)8(14,15)9(16,17)18;1-3-2/h2,6H,1,3-4H2;3H2,1-2H3.
What are the key properties of propane;2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethyl prop-2-enoate?
propane;2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethyl prop-2-enoate has a molecular weight of 442.32 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propane;2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethyl prop-2-enoate is sourced from PubChem (CID 162738855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).