ethyl (E)-3-amino-2-methanethioylbut-2-enoate

C7H11NO2S — CID 87587152

IUPACethyl (E)-3-amino-2-methanethioylbut-2-enoate
SMILESCCOC(=O)/C(C=S)=C(/C)N
InChIInChI=1S/C7H11NO2S/c1-3-10-7(9)6(4-11)5(2)8/h4H,3,8H2,1-2H3/b6-5-
InChIKeyVRGHVBKSYUATAR-WAYWQWQTSA-N
MW173.24 g/mol
LogP0.78
Rot. Bonds3

About ethyl (E)-3-amino-2-methanethioylbut-2-enoate

ethyl (E)-3-amino-2-methanethioylbut-2-enoate (PubChem CID 87587152) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is ethyl (E)-3-amino-2-methanethioylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-amino-2-methanethioylbut-2-enoate
PubChem CID87587152
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Nameethyl (E)-3-amino-2-methanethioylbut-2-enoate
SMILESCCOC(=O)/C(C=S)=C(/C)N
InChIInChI=1S/C7H11NO2S/c1-3-10-7(9)6(4-11)5(2)8/h4H,3,8H2,1-2H3/b6-5-
InChIKeyVRGHVBKSYUATAR-WAYWQWQTSA-N
XLogP0.78
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-2-methanethioylbut-2-enoate
CID 130936219
(3-amino-2-ethoxycarbonylbut-2-enylidene)-dimethylazanium
CID 76585554
ethyl 2-hydroxy-3-methanethioyl-4-oxopent-2-enoate
CID 159776927
ethyl 4-methyl-2-propan-2-ylidenepent-3-enoate
CID 15438220
ethyl 2-oxo(213C)propanoate
CID 71309469
CID 159370772
CID 159370772
diethyl oxalate;ethyl acetate
CID 160900883
CID 159689459
CID 159689459
ethyl (Z)-3-amino-2-(ethylideneamino)but-2-enoate
CID 143409146
ethyl (2Z,4E)-2,4-bis(hydroxyimino)butanoate
CID 139266119
ethyl 3-amino-2-methylprop-2-enoate
CID 54558291
ethyl 2-hydroxyiminopropanoate
CID 6399798

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-amino-2-methanethioylbut-2-enoate?
The IUPAC name of ethyl (E)-3-amino-2-methanethioylbut-2-enoate (CID 87587152) is ethyl (E)-3-amino-2-methanethioylbut-2-enoate.
What is the SMILES notation for ethyl (E)-3-amino-2-methanethioylbut-2-enoate?
The canonical SMILES for ethyl (E)-3-amino-2-methanethioylbut-2-enoate is CCOC(=O)/C(C=S)=C(/C)N.
What is the InChIKey of ethyl (E)-3-amino-2-methanethioylbut-2-enoate?
The InChIKey is VRGHVBKSYUATAR-WAYWQWQTSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-3-10-7(9)6(4-11)5(2)8/h4H,3,8H2,1-2H3/b6-5-.
What are the key properties of ethyl (E)-3-amino-2-methanethioylbut-2-enoate?
ethyl (E)-3-amino-2-methanethioylbut-2-enoate has a molecular weight of 173.24 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-amino-2-methanethioylbut-2-enoate is sourced from PubChem (CID 87587152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).