(1-anilino-1-sulfanylidenepropan-2-yl) 3-oxobutanoate

C13H15NO3S — CID 101042453

IUPAC(1-anilino-1-sulfanylidenepropan-2-yl) 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(C)C(=S)Nc1ccccc1
InChIInChI=1S/C13H15NO3S/c1-9(15)8-12(16)17-10(2)13(18)14-11-6-4-3-5-7-11/h3-7,10H,8H2,1-2H3,(H,14,18)
InChIKeyUTXFIUZXYSONQP-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.34
Rot. Bonds5

About (1-anilino-1-sulfanylidenepropan-2-yl) 3-oxobutanoate

(1-anilino-1-sulfanylidenepropan-2-yl) 3-oxobutanoate (PubChem CID 101042453) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is (1-anilino-1-sulfanylidenepropan-2-yl) 3-oxobutanoate.

Molecular Properties

Compound Name(1-anilino-1-sulfanylidenepropan-2-yl) 3-oxobutanoate
PubChem CID101042453
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name(1-anilino-1-sulfanylidenepropan-2-yl) 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(C)C(=S)Nc1ccccc1
InChIInChI=1S/C13H15NO3S/c1-9(15)8-12(16)17-10(2)13(18)14-11-6-4-3-5-7-11/h3-7,10H,8H2,1-2H3,(H,14,18)
InChIKeyUTXFIUZXYSONQP-UHFFFAOYSA-N
XLogP2.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(phenylcarbamothioyloxy)propanoic acid
CID 71344349
[(2S)-1-anilino-1-oxopropan-2-yl] acetate
CID 7000051
3-oxo-N-phenylbutanamide
CID 161275903
cobalt;N-phenylacetamide
CID 158689050
[(2R)-1-anilino-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 26002721
acetic acid;3-oxo-N-phenylbutanamide
CID 160598921
(2-methoxy-2-oxo-1-phenylethyl) 3-oxobutanoate
CID 54537935
(2R)-2-methoxy-N-phenylpropanamide
CID 11805321
2-(1-anilino-1-oxopropan-2-yl)oxy-N-phenylpropanamide
CID 141218606
[(2S)-1-anilino-1-oxopropan-2-yl] dodecanoate
CID 98093239
[(2S)-1-anilino-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139840
(1-methoxy-1,1-diphenylpropan-2-yl) 3-oxobutanoate
CID 174762715

Frequently Asked Questions

What is the IUPAC name of (1-anilino-1-sulfanylidenepropan-2-yl) 3-oxobutanoate?
The IUPAC name of (1-anilino-1-sulfanylidenepropan-2-yl) 3-oxobutanoate (CID 101042453) is (1-anilino-1-sulfanylidenepropan-2-yl) 3-oxobutanoate.
What is the SMILES notation for (1-anilino-1-sulfanylidenepropan-2-yl) 3-oxobutanoate?
The canonical SMILES for (1-anilino-1-sulfanylidenepropan-2-yl) 3-oxobutanoate is CC(=O)CC(=O)OC(C)C(=S)Nc1ccccc1.
What is the InChIKey of (1-anilino-1-sulfanylidenepropan-2-yl) 3-oxobutanoate?
The InChIKey is UTXFIUZXYSONQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-9(15)8-12(16)17-10(2)13(18)14-11-6-4-3-5-7-11/h3-7,10H,8H2,1-2H3,(H,14,18).
What are the key properties of (1-anilino-1-sulfanylidenepropan-2-yl) 3-oxobutanoate?
(1-anilino-1-sulfanylidenepropan-2-yl) 3-oxobutanoate has a molecular weight of 265.33 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-anilino-1-sulfanylidenepropan-2-yl) 3-oxobutanoate is sourced from PubChem (CID 101042453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).