methyl 3-amino-2-methanethioylbut-2-enoate

C6H9NO2S — CID 130936219

IUPACmethyl 3-amino-2-methanethioylbut-2-enoate
SMILESCOC(=O)C(C=S)=C(C)N
InChIInChI=1S/C6H9NO2S/c1-4(7)5(3-10)6(8)9-2/h3H,7H2,1-2H3
InChIKeyBNCBLQOPUBWILE-UHFFFAOYSA-N
MW159.21 g/mol
LogP0.39
Rot. Bonds2

About methyl 3-amino-2-methanethioylbut-2-enoate

methyl 3-amino-2-methanethioylbut-2-enoate (PubChem CID 130936219) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is methyl 3-amino-2-methanethioylbut-2-enoate.

Molecular Properties

Compound Namemethyl 3-amino-2-methanethioylbut-2-enoate
PubChem CID130936219
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Namemethyl 3-amino-2-methanethioylbut-2-enoate
SMILESCOC(=O)C(C=S)=C(C)N
InChIInChI=1S/C6H9NO2S/c1-4(7)5(3-10)6(8)9-2/h3H,7H2,1-2H3
InChIKeyBNCBLQOPUBWILE-UHFFFAOYSA-N
XLogP0.39
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 50.39
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-methanethioylbut-2-enoate?
The IUPAC name of methyl 3-amino-2-methanethioylbut-2-enoate (CID 130936219) is methyl 3-amino-2-methanethioylbut-2-enoate.
What is the SMILES notation for methyl 3-amino-2-methanethioylbut-2-enoate?
The canonical SMILES for methyl 3-amino-2-methanethioylbut-2-enoate is COC(=O)C(C=S)=C(C)N.
What is the InChIKey of methyl 3-amino-2-methanethioylbut-2-enoate?
The InChIKey is BNCBLQOPUBWILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-4(7)5(3-10)6(8)9-2/h3H,7H2,1-2H3.
What are the key properties of methyl 3-amino-2-methanethioylbut-2-enoate?
methyl 3-amino-2-methanethioylbut-2-enoate has a molecular weight of 159.21 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-methanethioylbut-2-enoate is sourced from PubChem (CID 130936219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).