methyl 4-methylsulfanyl-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate

C13H13NO5S — CID 54086739

IUPACmethyl 4-methylsulfanyl-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
SMILESCOC(=O)C(=Cc1cccc([N+](=O)[O-])c1)C(=O)CSC
InChIInChI=1S/C13H13NO5S/c1-19-13(16)11(12(15)8-20-2)7-9-4-3-5-10(6-9)14(17)18/h3-7H,8H2,1-2H3
InChIKeyMRAFCTHJCGJYSV-UHFFFAOYSA-N
MW295.32 g/mol
LogP2.08
Rot. Bonds6

About methyl 4-methylsulfanyl-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate

methyl 4-methylsulfanyl-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate (PubChem CID 54086739) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
PubChem CID54086739
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Namemethyl 4-methylsulfanyl-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
SMILESCOC(=O)C(=Cc1cccc([N+](=O)[O-])c1)C(=O)CSC
InChIInChI=1S/C13H13NO5S/c1-19-13(16)11(12(15)8-20-2)7-9-4-3-5-10(6-9)14(17)18/h3-7H,8H2,1-2H3
InChIKeyMRAFCTHJCGJYSV-UHFFFAOYSA-N
XLogP2.08
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-[(3-nitrophenyl)methylidene]butanoate
CID 59654824
methyl (E)-2-(hydroxymethyl)-3-(3-nitrophenyl)prop-2-enoate
CID 11851255
2-methoxyethyl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 2304792
methyl (Z)-2-(acetyloxymethyl)-3-(3-nitrophenyl)prop-2-enoate
CID 134918559
dimethyl 2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]propanedioate
CID 126090868
methyl (E)-2-[(3-nitrophenyl)methyl]-3-phenylprop-2-enoate
CID 24767611
(2Z)-4-acetyloxy-2-[(3-nitrophenyl)methylidene]-3-oxobutanoic acid
CID 67915467
1-(3-nitrophenyl)prop-1-en-2-yl acetate
CID 131853460
methyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoate
CID 1312716
2-phenylethyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 71397058
[(E)-3-phenylprop-2-enyl] (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 135056228
4-methoxy-5-methyl-2-[(3-nitrophenyl)methylidene]-3-oxohexanoate
CID 57362820

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate?
The IUPAC name of methyl 4-methylsulfanyl-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate (CID 54086739) is methyl 4-methylsulfanyl-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for methyl 4-methylsulfanyl-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for methyl 4-methylsulfanyl-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate is COC(=O)C(=Cc1cccc([N+](=O)[O-])c1)C(=O)CSC.
What is the InChIKey of methyl 4-methylsulfanyl-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate?
The InChIKey is MRAFCTHJCGJYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S/c1-19-13(16)11(12(15)8-20-2)7-9-4-3-5-10(6-9)14(17)18/h3-7H,8H2,1-2H3.
What are the key properties of methyl 4-methylsulfanyl-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate?
methyl 4-methylsulfanyl-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate has a molecular weight of 295.32 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 54086739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).