ethyl (E)-2,2-difluoro-4-thiocyanato-4-thiophen-2-ylbut-3-enoate

C11H9F2NO2S2 — CID 171784623

IUPACethyl (E)-2,2-difluoro-4-thiocyanato-4-thiophen-2-ylbut-3-enoate
SMILESCCOC(=O)C(F)(F)/C=C(/SC#N)c1cccs1
InChIInChI=1S/C11H9F2NO2S2/c1-2-16-10(15)11(12,13)6-9(18-7-14)8-4-3-5-17-8/h3-6H,2H2,1H3/b9-6+
InChIKeyUSETVWOHDHDVSF-RMKNXTFCSA-N
MW289.33 g/mol
LogP3.50
Rot. Bonds5

About ethyl (E)-2,2-difluoro-4-thiocyanato-4-thiophen-2-ylbut-3-enoate

ethyl (E)-2,2-difluoro-4-thiocyanato-4-thiophen-2-ylbut-3-enoate (PubChem CID 171784623) has the molecular formula C11H9F2NO2S2 and a molecular weight of 289.33 g/mol. Its IUPAC name is ethyl (E)-2,2-difluoro-4-thiocyanato-4-thiophen-2-ylbut-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2,2-difluoro-4-thiocyanato-4-thiophen-2-ylbut-3-enoate
PubChem CID171784623
Molecular FormulaC11H9F2NO2S2
Molecular Weight289.33 g/mol
Exact Mass289.00
IUPAC Nameethyl (E)-2,2-difluoro-4-thiocyanato-4-thiophen-2-ylbut-3-enoate
SMILESCCOC(=O)C(F)(F)/C=C(/SC#N)c1cccs1
InChIInChI=1S/C11H9F2NO2S2/c1-2-16-10(15)11(12,13)6-9(18-7-14)8-4-3-5-17-8/h3-6H,2H2,1H3/b9-6+
InChIKeyUSETVWOHDHDVSF-RMKNXTFCSA-N
XLogP3.50
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-amino-2,2-difluoro-3-thiophen-2-ylpropanoate
CID 171243650
(E)-2-thiophen-2-ylpent-2-enenitrile
CID 82074726
diethyl (E)-4,4-difluoro-2-phenylpent-2-enedioate
CID 162408755
ethyl 2-methyl-2-thiophen-2-ylpropanoate
CID 21099804
ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate
CID 139814505
ethoxycarbonyl thiophene-2-carboxylate
CID 174341165
[(Z)-1-(dimethylamino)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl] thiocyanate
CID 154723206
2-amino-3,3,3-trifluoro-2-methyl-1-thiophen-2-ylpropan-1-one
CID 116593132
2-ethoxy-1-thiophen-2-ylethanone
CID 43799570
4,4,4-trifluoro-3-hydroxy-3-methyl-1-thiophen-2-ylbutan-1-one
CID 10922579
3-thiophen-2-ylpent-2-enenitrile
CID 76913769
ethyl 2-cyano-3-[2-(trifluoromethyl)phenyl]propanoate
CID 82350243

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,2-difluoro-4-thiocyanato-4-thiophen-2-ylbut-3-enoate?
The IUPAC name of ethyl (E)-2,2-difluoro-4-thiocyanato-4-thiophen-2-ylbut-3-enoate (CID 171784623) is ethyl (E)-2,2-difluoro-4-thiocyanato-4-thiophen-2-ylbut-3-enoate.
What is the SMILES notation for ethyl (E)-2,2-difluoro-4-thiocyanato-4-thiophen-2-ylbut-3-enoate?
The canonical SMILES for ethyl (E)-2,2-difluoro-4-thiocyanato-4-thiophen-2-ylbut-3-enoate is CCOC(=O)C(F)(F)/C=C(/SC#N)c1cccs1.
What is the InChIKey of ethyl (E)-2,2-difluoro-4-thiocyanato-4-thiophen-2-ylbut-3-enoate?
The InChIKey is USETVWOHDHDVSF-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H9F2NO2S2/c1-2-16-10(15)11(12,13)6-9(18-7-14)8-4-3-5-17-8/h3-6H,2H2,1H3/b9-6+.
What are the key properties of ethyl (E)-2,2-difluoro-4-thiocyanato-4-thiophen-2-ylbut-3-enoate?
ethyl (E)-2,2-difluoro-4-thiocyanato-4-thiophen-2-ylbut-3-enoate has a molecular weight of 289.33 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,2-difluoro-4-thiocyanato-4-thiophen-2-ylbut-3-enoate is sourced from PubChem (CID 171784623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).