(5-amino-5-sulfanylidenepent-2-enyl) 3-oxobutanoate

C9H13NO3S — CID 174558687

IUPAC(5-amino-5-sulfanylidenepent-2-enyl) 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC=CCC(N)=S
InChIInChI=1S/C9H13NO3S/c1-7(11)6-9(12)13-5-3-2-4-8(10)14/h2-3H,4-6H2,1H3,(H2,10,14)
InChIKeyILDOKTSFKGIELZ-UHFFFAOYSA-N
MW215.27 g/mol
LogP0.74
Rot. Bonds6

About (5-amino-5-sulfanylidenepent-2-enyl) 3-oxobutanoate

(5-amino-5-sulfanylidenepent-2-enyl) 3-oxobutanoate (PubChem CID 174558687) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is (5-amino-5-sulfanylidenepent-2-enyl) 3-oxobutanoate.

Molecular Properties

Compound Name(5-amino-5-sulfanylidenepent-2-enyl) 3-oxobutanoate
PubChem CID174558687
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name(5-amino-5-sulfanylidenepent-2-enyl) 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC=CCC(N)=S
InChIInChI=1S/C9H13NO3S/c1-7(11)6-9(12)13-5-3-2-4-8(10)14/h2-3H,4-6H2,1H3,(H2,10,14)
InChIKeyILDOKTSFKGIELZ-UHFFFAOYSA-N
XLogP0.74
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-oxobut-2-enyl 3-oxobutanoate
CID 174572050
3-methylbut-2-enyl 3-oxobutanoate
CID 4173429
methylaminomethyl 3-oxobutanoate
CID 59862131
[(E)-hex-3-enyl] 3-oxobutanoate
CID 6365957
hex-2-enyl hex-3-enoate
CID 71346528
CID 87856931
CID 87856931
chromium(2+);ethyl 3-oxobutanoate
CID 19859999
bis(ethyl 3-oxobutanoate);methane
CID 161351489
Tris(ethylacetoacetato)aluminium
CID 6333145
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
cobalt;ethyl 3-oxobutanoate
CID 87182205
silver ethyl 3-oxobutanoate
CID 158624543

Frequently Asked Questions

What is the IUPAC name of (5-amino-5-sulfanylidenepent-2-enyl) 3-oxobutanoate?
The IUPAC name of (5-amino-5-sulfanylidenepent-2-enyl) 3-oxobutanoate (CID 174558687) is (5-amino-5-sulfanylidenepent-2-enyl) 3-oxobutanoate.
What is the SMILES notation for (5-amino-5-sulfanylidenepent-2-enyl) 3-oxobutanoate?
The canonical SMILES for (5-amino-5-sulfanylidenepent-2-enyl) 3-oxobutanoate is CC(=O)CC(=O)OCC=CCC(N)=S.
What is the InChIKey of (5-amino-5-sulfanylidenepent-2-enyl) 3-oxobutanoate?
The InChIKey is ILDOKTSFKGIELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-7(11)6-9(12)13-5-3-2-4-8(10)14/h2-3H,4-6H2,1H3,(H2,10,14).
What are the key properties of (5-amino-5-sulfanylidenepent-2-enyl) 3-oxobutanoate?
(5-amino-5-sulfanylidenepent-2-enyl) 3-oxobutanoate has a molecular weight of 215.27 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-5-sulfanylidenepent-2-enyl) 3-oxobutanoate is sourced from PubChem (CID 174558687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).