1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 3-(2-aminoethyl)-2-methyl-4-sulfanylidenehex-2-enoate

C15H14F13NO2S — CID 172834019

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 3-(2-aminoethyl)-2-methyl-4-sulfanylidenehex-2-enoate
SMILESCCC(=S)C(CCN)=C(C)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H14F13NO2S/c1-3-8(32)7(4-5-29)6(2)9(30)31-15(27,28)13(22,23)11(18,19)10(16,17)12(20,21)14(24,25)26/h3-5,29H2,1-2H3
InChIKeyVXEVPEDAAZNORP-UHFFFAOYSA-N
MW519.32 g/mol
LogP5.67
Rot. Bonds10

About 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 3-(2-aminoethyl)-2-methyl-4-sulfanylidenehex-2-enoate

1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 3-(2-aminoethyl)-2-methyl-4-sulfanylidenehex-2-enoate (PubChem CID 172834019) has the molecular formula C15H14F13NO2S and a molecular weight of 519.32 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 3-(2-aminoethyl)-2-methyl-4-sulfanylidenehex-2-enoate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 3-(2-aminoethyl)-2-methyl-4-sulfanylidenehex-2-enoate
PubChem CID172834019
Molecular FormulaC15H14F13NO2S
Molecular Weight519.32 g/mol
Exact Mass519.05
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 3-(2-aminoethyl)-2-methyl-4-sulfanylidenehex-2-enoate
SMILESCCC(=S)C(CCN)=C(C)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H14F13NO2S/c1-3-8(32)7(4-5-29)6(2)9(30)31-15(27,28)13(22,23)11(18,19)10(16,17)12(20,21)14(24,25)26/h3-5,29H2,1-2H3
InChIKeyVXEVPEDAAZNORP-UHFFFAOYSA-N
XLogP5.67
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.32
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 3-(2-aminoethyl)-2-methyl-4-sulfanylidenehex-2-enoate with MolForge

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Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontafluorooctadecyl 2-methylpent-2-enoate
CID 173370334
2-amino-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-1-oxopent-2-ene-3-sulfinate
CID 174554203
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 2-chloropent-2-enoate
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1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-methyltridec-2-enoate
CID 175381852
1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl octanoate
CID 20979428
bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl) propanedioate
CID 162538080
[1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-7-(trifluoromethyl)octyl] 2-methylidenepentanoate
CID 23505130
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl 2,2,2-trifluoroacetate
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1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl 2-chloroacetate
CID 178076325
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 3,4,4,5,5,6,6,7,7,8,9,9-dodecafluoro-2-propylidenenonanoate
CID 175572440
bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl) but-2-enedioate
CID 173040296
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 2-methylidenebutanoate
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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 3-(2-aminoethyl)-2-methyl-4-sulfanylidenehex-2-enoate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 3-(2-aminoethyl)-2-methyl-4-sulfanylidenehex-2-enoate (CID 172834019) is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 3-(2-aminoethyl)-2-methyl-4-sulfanylidenehex-2-enoate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 3-(2-aminoethyl)-2-methyl-4-sulfanylidenehex-2-enoate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 3-(2-aminoethyl)-2-methyl-4-sulfanylidenehex-2-enoate is CCC(=S)C(CCN)=C(C)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 3-(2-aminoethyl)-2-methyl-4-sulfanylidenehex-2-enoate?
The InChIKey is VXEVPEDAAZNORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F13NO2S/c1-3-8(32)7(4-5-29)6(2)9(30)31-15(27,28)13(22,23)11(18,19)10(16,17)12(20,21)14(24,25)26/h3-5,29H2,1-2H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 3-(2-aminoethyl)-2-methyl-4-sulfanylidenehex-2-enoate?
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 3-(2-aminoethyl)-2-methyl-4-sulfanylidenehex-2-enoate has a molecular weight of 519.32 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 3-(2-aminoethyl)-2-methyl-4-sulfanylidenehex-2-enoate is sourced from PubChem (CID 172834019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).