ethyl 2-methylprop-2-enoate;N,2,2,3,3,3-hexafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)propanethioamide

C15H10F19NO2S — CID 175438743

IUPACethyl 2-methylprop-2-enoate;N,2,2,3,3,3-hexafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)propanethioamide
SMILESC=C(C)C(=O)OCC.FN(C(=S)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9F19NS.C6H10O2/c10-2(11,7(20,21)22)1(30)29(28)9(26,27)6(18,19)4(14,15)3(12,13)5(16,17)8(23,24)25;1-4-8-6(7)5(2)3/h;2,4H2,1,3H3
InChIKeyRMUJCLFVMDEWMM-UHFFFAOYSA-N
MW629.28 g/mol
LogP7.52
Rot. Bonds8

About ethyl 2-methylprop-2-enoate;N,2,2,3,3,3-hexafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)propanethioamide

ethyl 2-methylprop-2-enoate;N,2,2,3,3,3-hexafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)propanethioamide (PubChem CID 175438743) has the molecular formula C15H10F19NO2S and a molecular weight of 629.28 g/mol. Its IUPAC name is ethyl 2-methylprop-2-enoate;N,2,2,3,3,3-hexafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)propanethioamide.

Molecular Properties

Compound Nameethyl 2-methylprop-2-enoate;N,2,2,3,3,3-hexafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)propanethioamide
PubChem CID175438743
Molecular FormulaC15H10F19NO2S
Molecular Weight629.28 g/mol
Exact Mass629.01
IUPAC Nameethyl 2-methylprop-2-enoate;N,2,2,3,3,3-hexafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)propanethioamide
SMILESC=C(C)C(=O)OCC.FN(C(=S)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9F19NS.C6H10O2/c10-2(11,7(20,21)22)1(30)29(28)9(26,27)6(18,19)4(14,15)3(12,13)5(16,17)8(23,24)25;1-4-8-6(7)5(2)3/h;2,4H2,1,3H3
InChIKeyRMUJCLFVMDEWMM-UHFFFAOYSA-N
XLogP7.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.28
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 2-methylprop-2-enoate;N,2,2,3,3,3-hexafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)propanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methylidenedecanoate;methyl 2-methylprop-2-enoate
CID 22556375
ethyl 2-methylprop-2-enoate
CID 130475774
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethyl 2-methylprop-2-enoate;methane
CID 159235789
ethyl 3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate;ethyl 3,4,4,5,5,5-hexafluoro-2-methylidene-3-(trifluoromethyl)pentanoate
CID 175429588
sodium;ethyl 2-methylprop-2-enoate;hydride
CID 173442862
ethyl 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-heptacosafluoro-2-methylidenehexadecanoate
CID 54570793
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-hentetracontafluoro-2-methylidenetricosanoate
CID 54135075
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-tricosafluoro-2-methylidenetetradecanoate
CID 54406577
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-methylidenetridecanoate
CID 54321741

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylprop-2-enoate;N,2,2,3,3,3-hexafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)propanethioamide?
The IUPAC name of ethyl 2-methylprop-2-enoate;N,2,2,3,3,3-hexafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)propanethioamide (CID 175438743) is ethyl 2-methylprop-2-enoate;N,2,2,3,3,3-hexafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)propanethioamide.
What is the SMILES notation for ethyl 2-methylprop-2-enoate;N,2,2,3,3,3-hexafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)propanethioamide?
The canonical SMILES for ethyl 2-methylprop-2-enoate;N,2,2,3,3,3-hexafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)propanethioamide is C=C(C)C(=O)OCC.FN(C(=S)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2-methylprop-2-enoate;N,2,2,3,3,3-hexafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)propanethioamide?
The InChIKey is RMUJCLFVMDEWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9F19NS.C6H10O2/c10-2(11,7(20,21)22)1(30)29(28)9(26,27)6(18,19)4(14,15)3(12,13)5(16,17)8(23,24)25;1-4-8-6(7)5(2)3/h;2,4H2,1,3H3.
What are the key properties of ethyl 2-methylprop-2-enoate;N,2,2,3,3,3-hexafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)propanethioamide?
ethyl 2-methylprop-2-enoate;N,2,2,3,3,3-hexafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)propanethioamide has a molecular weight of 629.28 g/mol, XLogP of 7.52, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylprop-2-enoate;N,2,2,3,3,3-hexafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)propanethioamide is sourced from PubChem (CID 175438743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).