methyl 2-(4-methyl-3,5-dinitrophenyl)sulfanylacetate

C10H10N2O6S — CID 3521492

IUPACmethyl 2-(4-methyl-3,5-dinitrophenyl)sulfanylacetate
SMILESCOC(=O)CSc1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10N2O6S/c1-6-8(11(14)15)3-7(4-9(6)12(16)17)19-5-10(13)18-2/h3-4H,5H2,1-2H3
InChIKeyZQYNCFJWJOJDRQ-UHFFFAOYSA-N
MW286.27 g/mol
LogP2.08
Rot. Bonds5

About methyl 2-(4-methyl-3,5-dinitrophenyl)sulfanylacetate

methyl 2-(4-methyl-3,5-dinitrophenyl)sulfanylacetate (PubChem CID 3521492) has the molecular formula C10H10N2O6S and a molecular weight of 286.27 g/mol. Its IUPAC name is methyl 2-(4-methyl-3,5-dinitrophenyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(4-methyl-3,5-dinitrophenyl)sulfanylacetate
PubChem CID3521492
Molecular FormulaC10H10N2O6S
Molecular Weight286.27 g/mol
Exact Mass286.03
IUPAC Namemethyl 2-(4-methyl-3,5-dinitrophenyl)sulfanylacetate
SMILESCOC(=O)CSc1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10N2O6S/c1-6-8(11(14)15)3-7(4-9(6)12(16)17)19-5-10(13)18-2/h3-4H,5H2,1-2H3
InChIKeyZQYNCFJWJOJDRQ-UHFFFAOYSA-N
XLogP2.08
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 52.08
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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Related Compounds

methyl 2-(3-hydrazinyl-5-nitrophenyl)sulfanylacetate
CID 80922757
methyl 2-[3-(ethylamino)-5-nitrophenyl]sulfanylacetate
CID 80886168
methyl 2-(3-nitrothiophen-2-yl)sulfanylacetate
CID 2821096
methyl 2-(4-bromo-2-fluoro-6-nitrophenyl)sulfanylacetate
CID 166120728
methyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate
CID 78951445
methyl 2-(3,4-dimethyl-5-nitrophenyl)acetate
CID 96708480
methyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate
CID 15644610
methyl 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate
CID 104700190
methyl 2-(5-amino-2-methyl-3-nitrophenyl)acetate
CID 171030734
methyl 2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetate
CID 4053646
methyl 2-(4-isocyanato-2-nitrophenyl)sulfanylacetate
CID 169354938
methyl 2-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]sulfanylacetate
CID 169372516

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methyl-3,5-dinitrophenyl)sulfanylacetate?
The IUPAC name of methyl 2-(4-methyl-3,5-dinitrophenyl)sulfanylacetate (CID 3521492) is methyl 2-(4-methyl-3,5-dinitrophenyl)sulfanylacetate.
What is the SMILES notation for methyl 2-(4-methyl-3,5-dinitrophenyl)sulfanylacetate?
The canonical SMILES for methyl 2-(4-methyl-3,5-dinitrophenyl)sulfanylacetate is COC(=O)CSc1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-(4-methyl-3,5-dinitrophenyl)sulfanylacetate?
The InChIKey is ZQYNCFJWJOJDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O6S/c1-6-8(11(14)15)3-7(4-9(6)12(16)17)19-5-10(13)18-2/h3-4H,5H2,1-2H3.
What are the key properties of methyl 2-(4-methyl-3,5-dinitrophenyl)sulfanylacetate?
methyl 2-(4-methyl-3,5-dinitrophenyl)sulfanylacetate has a molecular weight of 286.27 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methyl-3,5-dinitrophenyl)sulfanylacetate is sourced from PubChem (CID 3521492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).