methyl 2-(3,5-dinitrophenyl)sulfanylacetate

C9H8N2O6S — CID 23630860

IUPACmethyl 2-(3,5-dinitrophenyl)sulfanylacetate
SMILESCOC(=O)CSc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C9H8N2O6S/c1-17-9(12)5-18-8-3-6(10(13)14)2-7(4-8)11(15)16/h2-4H,5H2,1H3
InChIKeySBHZIXXNHDBHKM-UHFFFAOYSA-N
MW272.24 g/mol
LogP1.77
Rot. Bonds5

About methyl 2-(3,5-dinitrophenyl)sulfanylacetate

methyl 2-(3,5-dinitrophenyl)sulfanylacetate (PubChem CID 23630860) has the molecular formula C9H8N2O6S and a molecular weight of 272.24 g/mol. Its IUPAC name is methyl 2-(3,5-dinitrophenyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(3,5-dinitrophenyl)sulfanylacetate
PubChem CID23630860
Molecular FormulaC9H8N2O6S
Molecular Weight272.24 g/mol
Exact Mass272.01
IUPAC Namemethyl 2-(3,5-dinitrophenyl)sulfanylacetate
SMILESCOC(=O)CSc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C9H8N2O6S/c1-17-9(12)5-18-8-3-6(10(13)14)2-7(4-8)11(15)16/h2-4H,5H2,1H3
InChIKeySBHZIXXNHDBHKM-UHFFFAOYSA-N
XLogP1.77
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 51.77
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 methyl 2-(3,5-dinitrophenyl)sulfanylacetate?
The IUPAC name of methyl 2-(3,5-dinitrophenyl)sulfanylacetate (CID 23630860) is methyl 2-(3,5-dinitrophenyl)sulfanylacetate.
What is the SMILES notation for methyl 2-(3,5-dinitrophenyl)sulfanylacetate?
The canonical SMILES for methyl 2-(3,5-dinitrophenyl)sulfanylacetate is COC(=O)CSc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-(3,5-dinitrophenyl)sulfanylacetate?
The InChIKey is SBHZIXXNHDBHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O6S/c1-17-9(12)5-18-8-3-6(10(13)14)2-7(4-8)11(15)16/h2-4H,5H2,1H3.
What are the key properties of methyl 2-(3,5-dinitrophenyl)sulfanylacetate?
methyl 2-(3,5-dinitrophenyl)sulfanylacetate has a molecular weight of 272.24 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dinitrophenyl)sulfanylacetate is sourced from PubChem (CID 23630860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).