methyl 3-nitro-4-(3-sulfanylprop-1-enyl)benzoate

C11H11NO4S — CID 169456086

IUPACmethyl 3-nitro-4-(3-sulfanylprop-1-enyl)benzoate
SMILESCOC(=O)c1ccc(C=CCS)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO4S/c1-16-11(13)9-5-4-8(3-2-6-17)10(7-9)12(14)15/h2-5,7,17H,6H2,1H3
InChIKeyKZLMZUDRDAIUBA-UHFFFAOYSA-N
MW253.28 g/mol
LogP2.32
Rot. Bonds4

About methyl 3-nitro-4-(3-sulfanylprop-1-enyl)benzoate

methyl 3-nitro-4-(3-sulfanylprop-1-enyl)benzoate (PubChem CID 169456086) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is methyl 3-nitro-4-(3-sulfanylprop-1-enyl)benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-4-(3-sulfanylprop-1-enyl)benzoate
PubChem CID169456086
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Namemethyl 3-nitro-4-(3-sulfanylprop-1-enyl)benzoate
SMILESCOC(=O)c1ccc(C=CCS)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO4S/c1-16-11(13)9-5-4-8(3-2-6-17)10(7-9)12(14)15/h2-5,7,17H,6H2,1H3
InChIKeyKZLMZUDRDAIUBA-UHFFFAOYSA-N
XLogP2.32
TPSA69.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-nitrobenzoate
CID 15330582
methyl 4-(2-cyanoethenyl)-3-nitrobenzoate
CID 75108335
methyl 3-nitro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoate
CID 169472544
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
methyl 4-[(Z)-3-cyano-2-methylprop-1-enyl]-3-nitrobenzoate
CID 142430862
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
1-[4-(4-hydroxybut-1-enyl)-3-nitrophenyl]ethanone
CID 170477451
methyl 3-[(Z)-2-bromoethenyl]-4-nitrobenzoate
CID 143223645
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
methyl 3-(2-cyanoethenyl)-4-nitrobenzoate
CID 75108336
ethyl 4-(2-cyanoethenyl)-3-nitrobenzoate
CID 169484305
4-(4-methoxy-2-nitrophenyl)but-3-en-1-ol
CID 170477231

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-4-(3-sulfanylprop-1-enyl)benzoate?
The IUPAC name of methyl 3-nitro-4-(3-sulfanylprop-1-enyl)benzoate (CID 169456086) is methyl 3-nitro-4-(3-sulfanylprop-1-enyl)benzoate.
What is the SMILES notation for methyl 3-nitro-4-(3-sulfanylprop-1-enyl)benzoate?
The canonical SMILES for methyl 3-nitro-4-(3-sulfanylprop-1-enyl)benzoate is COC(=O)c1ccc(C=CCS)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-4-(3-sulfanylprop-1-enyl)benzoate?
The InChIKey is KZLMZUDRDAIUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-16-11(13)9-5-4-8(3-2-6-17)10(7-9)12(14)15/h2-5,7,17H,6H2,1H3.
What are the key properties of methyl 3-nitro-4-(3-sulfanylprop-1-enyl)benzoate?
methyl 3-nitro-4-(3-sulfanylprop-1-enyl)benzoate has a molecular weight of 253.28 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-4-(3-sulfanylprop-1-enyl)benzoate is sourced from PubChem (CID 169456086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).