(2,2-difluoro-2-sulfanylethyl) 3-prop-2-enoyloxypropanoate;methanol;1,1,1-trifluoroethane

C11H17F5O5S — CID 143975331

IUPAC(2,2-difluoro-2-sulfanylethyl) 3-prop-2-enoyloxypropanoate;methanol;1,1,1-trifluoroethane
SMILESC=CC(=O)OCCC(=O)OCC(F)(F)S.CC(F)(F)F.CO
InChIInChI=1S/C8H10F2O4S.C2H3F3.CH4O/c1-2-6(11)13-4-3-7(12)14-5-8(9,10)15;1-2(3,4)5;1-2/h2,15H,1,3-5H2;1H3;2H,1H3
InChIKeyLZPDWPLBWCRKAU-UHFFFAOYSA-N
MW356.31 g/mol
LogP2.35
Rot. Bonds6

About (2,2-difluoro-2-sulfanylethyl) 3-prop-2-enoyloxypropanoate;methanol;1,1,1-trifluoroethane

(2,2-difluoro-2-sulfanylethyl) 3-prop-2-enoyloxypropanoate;methanol;1,1,1-trifluoroethane (PubChem CID 143975331) has the molecular formula C11H17F5O5S and a molecular weight of 356.31 g/mol. Its IUPAC name is (2,2-difluoro-2-sulfanylethyl) 3-prop-2-enoyloxypropanoate;methanol;1,1,1-trifluoroethane.

Molecular Properties

Compound Name(2,2-difluoro-2-sulfanylethyl) 3-prop-2-enoyloxypropanoate;methanol;1,1,1-trifluoroethane
PubChem CID143975331
Molecular FormulaC11H17F5O5S
Molecular Weight356.31 g/mol
Exact Mass356.07
IUPAC Name(2,2-difluoro-2-sulfanylethyl) 3-prop-2-enoyloxypropanoate;methanol;1,1,1-trifluoroethane
SMILESC=CC(=O)OCCC(=O)OCC(F)(F)S.CC(F)(F)F.CO
InChIInChI=1S/C8H10F2O4S.C2H3F3.CH4O/c1-2-6(11)13-4-3-7(12)14-5-8(9,10)15;1-2(3,4)5;1-2/h2,15H,1,3-5H2;1H3;2H,1H3
InChIKeyLZPDWPLBWCRKAU-UHFFFAOYSA-N
XLogP2.35
TPSA72.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-prop-2-enoyloxypropanoate
CID 14496496
methyl 3-prop-2-enoyloxypropanoate
CID 14496497
3,3-difluorobutyl prop-2-enoate
CID 139844098
butyl 2-(2,2-difluoro-2-sulfanylethoxy)-2-prop-2-enoyloxypropanoate
CID 88551880
bis[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] heptanedioate
CID 170682322
4-O-(2-prop-2-enoyloxyethyl) 1-O-(3,3,3-trifluoropropyl) butanedioate
CID 88573928
3-aminopropyl 3-prop-2-enoyloxypropanoate
CID 142038573
(4-bromo-4-methyl-3-oxopentyl) prop-2-enoate
CID 154016726
[2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate
CID 176640441
4-O-tert-butyl 1-O-(4-prop-2-enoyloxybutyl) butanedioate
CID 121288895
(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) prop-2-enoate
CID 58173753
tert-butyl 4-prop-2-enoyloxybutanoate
CID 150138200

Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-2-sulfanylethyl) 3-prop-2-enoyloxypropanoate;methanol;1,1,1-trifluoroethane?
The IUPAC name of (2,2-difluoro-2-sulfanylethyl) 3-prop-2-enoyloxypropanoate;methanol;1,1,1-trifluoroethane (CID 143975331) is (2,2-difluoro-2-sulfanylethyl) 3-prop-2-enoyloxypropanoate;methanol;1,1,1-trifluoroethane.
What is the SMILES notation for (2,2-difluoro-2-sulfanylethyl) 3-prop-2-enoyloxypropanoate;methanol;1,1,1-trifluoroethane?
The canonical SMILES for (2,2-difluoro-2-sulfanylethyl) 3-prop-2-enoyloxypropanoate;methanol;1,1,1-trifluoroethane is C=CC(=O)OCCC(=O)OCC(F)(F)S.CC(F)(F)F.CO.
What is the InChIKey of (2,2-difluoro-2-sulfanylethyl) 3-prop-2-enoyloxypropanoate;methanol;1,1,1-trifluoroethane?
The InChIKey is LZPDWPLBWCRKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2O4S.C2H3F3.CH4O/c1-2-6(11)13-4-3-7(12)14-5-8(9,10)15;1-2(3,4)5;1-2/h2,15H,1,3-5H2;1H3;2H,1H3.
What are the key properties of (2,2-difluoro-2-sulfanylethyl) 3-prop-2-enoyloxypropanoate;methanol;1,1,1-trifluoroethane?
(2,2-difluoro-2-sulfanylethyl) 3-prop-2-enoyloxypropanoate;methanol;1,1,1-trifluoroethane has a molecular weight of 356.31 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-2-sulfanylethyl) 3-prop-2-enoyloxypropanoate;methanol;1,1,1-trifluoroethane is sourced from PubChem (CID 143975331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).