[3-(2,4-dinitrophenyl)sulfanyl-2-methylprop-2-enyl] acetate

C12H12N2O6S — CID 73176764

IUPAC[3-(2,4-dinitrophenyl)sulfanyl-2-methylprop-2-enyl] acetate
SMILESCC(=O)OCC(C)=CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O6S/c1-8(6-20-9(2)15)7-21-12-4-3-10(13(16)17)5-11(12)14(18)19/h3-5,7H,6H2,1-2H3
InChIKeyNTNZFIJRVXNYIA-UHFFFAOYSA-N
MW312.30 g/mol
LogP3.06
Rot. Bonds6

About [3-(2,4-dinitrophenyl)sulfanyl-2-methylprop-2-enyl] acetate

[3-(2,4-dinitrophenyl)sulfanyl-2-methylprop-2-enyl] acetate (PubChem CID 73176764) has the molecular formula C12H12N2O6S and a molecular weight of 312.30 g/mol. Its IUPAC name is [3-(2,4-dinitrophenyl)sulfanyl-2-methylprop-2-enyl] acetate.

Molecular Properties

Compound Name[3-(2,4-dinitrophenyl)sulfanyl-2-methylprop-2-enyl] acetate
PubChem CID73176764
Molecular FormulaC12H12N2O6S
Molecular Weight312.30 g/mol
Exact Mass312.04
IUPAC Name[3-(2,4-dinitrophenyl)sulfanyl-2-methylprop-2-enyl] acetate
SMILESCC(=O)OCC(C)=CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O6S/c1-8(6-20-9(2)15)7-21-12-4-3-10(13(16)17)5-11(12)14(18)19/h3-5,7H,6H2,1-2H3
InChIKeyNTNZFIJRVXNYIA-UHFFFAOYSA-N
XLogP3.06
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dinitrophenyl)sulfanyl-2-methylprop-2-enyl] acetate?
The IUPAC name of [3-(2,4-dinitrophenyl)sulfanyl-2-methylprop-2-enyl] acetate (CID 73176764) is [3-(2,4-dinitrophenyl)sulfanyl-2-methylprop-2-enyl] acetate.
What is the SMILES notation for [3-(2,4-dinitrophenyl)sulfanyl-2-methylprop-2-enyl] acetate?
The canonical SMILES for [3-(2,4-dinitrophenyl)sulfanyl-2-methylprop-2-enyl] acetate is CC(=O)OCC(C)=CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of [3-(2,4-dinitrophenyl)sulfanyl-2-methylprop-2-enyl] acetate?
The InChIKey is NTNZFIJRVXNYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6S/c1-8(6-20-9(2)15)7-21-12-4-3-10(13(16)17)5-11(12)14(18)19/h3-5,7H,6H2,1-2H3.
What are the key properties of [3-(2,4-dinitrophenyl)sulfanyl-2-methylprop-2-enyl] acetate?
[3-(2,4-dinitrophenyl)sulfanyl-2-methylprop-2-enyl] acetate has a molecular weight of 312.30 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dinitrophenyl)sulfanyl-2-methylprop-2-enyl] acetate is sourced from PubChem (CID 73176764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).