methyl 2-(diphenyl-λ4-sulfanylidene)-2-nitroacetate

C15H13NO4S — CID 134917544

IUPACmethyl 2-(diphenyl-λ4-sulfanylidene)-2-nitroacetate
SMILESCOC(=O)C([N+](=O)[O-])=S(c1ccccc1)c1ccccc1
InChIInChI=1S/C15H13NO4S/c1-20-15(17)14(16(18)19)21(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3
InChIKeyJEQMQERDAWMBHT-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.95
Rot. Bonds2

About methyl 2-(diphenyl-λ4-sulfanylidene)-2-nitroacetate

methyl 2-(diphenyl-λ4-sulfanylidene)-2-nitroacetate (PubChem CID 134917544) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is methyl 2-(diphenyl-λ4-sulfanylidene)-2-nitroacetate.

Molecular Properties

Compound Namemethyl 2-(diphenyl-λ4-sulfanylidene)-2-nitroacetate
PubChem CID134917544
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Namemethyl 2-(diphenyl-λ4-sulfanylidene)-2-nitroacetate
SMILESCOC(=O)C([N+](=O)[O-])=S(c1ccccc1)c1ccccc1
InChIInChI=1S/C15H13NO4S/c1-20-15(17)14(16(18)19)21(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3
InChIKeyJEQMQERDAWMBHT-UHFFFAOYSA-N
XLogP2.95
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(diphenyl-λ4-sulfanylidene)-2-nitroacetate?
The IUPAC name of methyl 2-(diphenyl-λ4-sulfanylidene)-2-nitroacetate (CID 134917544) is methyl 2-(diphenyl-λ4-sulfanylidene)-2-nitroacetate.
What is the SMILES notation for methyl 2-(diphenyl-λ4-sulfanylidene)-2-nitroacetate?
The canonical SMILES for methyl 2-(diphenyl-λ4-sulfanylidene)-2-nitroacetate is COC(=O)C([N+](=O)[O-])=S(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-(diphenyl-λ4-sulfanylidene)-2-nitroacetate?
The InChIKey is JEQMQERDAWMBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-20-15(17)14(16(18)19)21(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3.
What are the key properties of methyl 2-(diphenyl-λ4-sulfanylidene)-2-nitroacetate?
methyl 2-(diphenyl-λ4-sulfanylidene)-2-nitroacetate has a molecular weight of 303.34 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(diphenyl-λ4-sulfanylidene)-2-nitroacetate is sourced from PubChem (CID 134917544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).