ethyl (2E,4Z)-5-amino-4-aminosulfanylpenta-2,4-dienoate

C7H12N2O2S — CID 144636741

IUPACethyl (2E,4Z)-5-amino-4-aminosulfanylpenta-2,4-dienoate
SMILESCCOC(=O)/C=C/C(=C/N)SN
InChIInChI=1S/C7H12N2O2S/c1-2-11-7(10)4-3-6(5-8)12-9/h3-5H,2,8-9H2,1H3/b4-3+,6-5-
InChIKeyFVFQNNRJRIQSEM-ICWBMWKASA-N
MW188.25 g/mol
LogP0.51
Rot. Bonds4

About ethyl (2E,4Z)-5-amino-4-aminosulfanylpenta-2,4-dienoate

ethyl (2E,4Z)-5-amino-4-aminosulfanylpenta-2,4-dienoate (PubChem CID 144636741) has the molecular formula C7H12N2O2S and a molecular weight of 188.25 g/mol. Its IUPAC name is ethyl (2E,4Z)-5-amino-4-aminosulfanylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4Z)-5-amino-4-aminosulfanylpenta-2,4-dienoate
PubChem CID144636741
Molecular FormulaC7H12N2O2S
Molecular Weight188.25 g/mol
Exact Mass188.06
IUPAC Nameethyl (2E,4Z)-5-amino-4-aminosulfanylpenta-2,4-dienoate
SMILESCCOC(=O)/C=C/C(=C/N)SN
InChIInChI=1S/C7H12N2O2S/c1-2-11-7(10)4-3-6(5-8)12-9/h3-5H,2,8-9H2,1H3/b4-3+,6-5-
InChIKeyFVFQNNRJRIQSEM-ICWBMWKASA-N
XLogP0.51
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4Z)-5-amino-4-aminosulfanylpenta-2,4-dienoate?
The IUPAC name of ethyl (2E,4Z)-5-amino-4-aminosulfanylpenta-2,4-dienoate (CID 144636741) is ethyl (2E,4Z)-5-amino-4-aminosulfanylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4Z)-5-amino-4-aminosulfanylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4Z)-5-amino-4-aminosulfanylpenta-2,4-dienoate is CCOC(=O)/C=C/C(=C/N)SN.
What is the InChIKey of ethyl (2E,4Z)-5-amino-4-aminosulfanylpenta-2,4-dienoate?
The InChIKey is FVFQNNRJRIQSEM-ICWBMWKASA-N. The full InChI is InChI=1S/C7H12N2O2S/c1-2-11-7(10)4-3-6(5-8)12-9/h3-5H,2,8-9H2,1H3/b4-3+,6-5-.
What are the key properties of ethyl (2E,4Z)-5-amino-4-aminosulfanylpenta-2,4-dienoate?
ethyl (2E,4Z)-5-amino-4-aminosulfanylpenta-2,4-dienoate has a molecular weight of 188.25 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4Z)-5-amino-4-aminosulfanylpenta-2,4-dienoate is sourced from PubChem (CID 144636741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).