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

C9H7N2O6S- — CID 7201030

IUPAC2-(2-methyl-3,5-dinitrophenyl)sulfanylacetate
SMILESCc1c(SCC(=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O6S/c1-5-7(11(16)17)2-6(10(14)15)3-8(5)18-4-9(12)13/h2-3H,4H2,1H3,(H,12,13)/p-1
InChIKeyJBWGOXOYDSMVJV-UHFFFAOYSA-M
MW271.23 g/mol
LogP0.65
Rot. Bonds5

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

2-(2-methyl-3,5-dinitrophenyl)sulfanylacetate (PubChem CID 7201030) has the molecular formula C9H7N2O6S- and a molecular weight of 271.23 g/mol. Its IUPAC name is 2-(2-methyl-3,5-dinitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name2-(2-methyl-3,5-dinitrophenyl)sulfanylacetate
PubChem CID7201030
Molecular FormulaC9H7N2O6S-
Molecular Weight271.23 g/mol
Exact Mass271.00
IUPAC Name2-(2-methyl-3,5-dinitrophenyl)sulfanylacetate
SMILESCc1c(SCC(=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O6S/c1-5-7(11(16)17)2-6(10(14)15)3-8(5)18-4-9(12)13/h2-3H,4H2,1H3,(H,12,13)/p-1
InChIKeyJBWGOXOYDSMVJV-UHFFFAOYSA-M
XLogP0.65
TPSA126.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 50.65
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

2-methyl-1,3,5-trinitrobenzene
CID 87172748
2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene
CID 87639053
benzene-1,4-diol;2-methyl-1,3,5-trinitrobenzene
CID 88762858
(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-methyl-3,5-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 171666212
N-(1-hydroxypropan-2-yl)-2-methyl-3,5-dinitrobenzamide
CID 78857037
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
ethane-1,2-diol;2-methyl-4,6-dinitrophenol
CID 87637947
cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
CID 87277719
CID 87277719

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3,5-dinitrophenyl)sulfanylacetate?
The IUPAC name of 2-(2-methyl-3,5-dinitrophenyl)sulfanylacetate (CID 7201030) is 2-(2-methyl-3,5-dinitrophenyl)sulfanylacetate.
What is the SMILES notation for 2-(2-methyl-3,5-dinitrophenyl)sulfanylacetate?
The canonical SMILES for 2-(2-methyl-3,5-dinitrophenyl)sulfanylacetate is Cc1c(SCC(=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-(2-methyl-3,5-dinitrophenyl)sulfanylacetate?
The InChIKey is JBWGOXOYDSMVJV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8N2O6S/c1-5-7(11(16)17)2-6(10(14)15)3-8(5)18-4-9(12)13/h2-3H,4H2,1H3,(H,12,13)/p-1.
What are the key properties of 2-(2-methyl-3,5-dinitrophenyl)sulfanylacetate?
2-(2-methyl-3,5-dinitrophenyl)sulfanylacetate has a molecular weight of 271.23 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3,5-dinitrophenyl)sulfanylacetate is sourced from PubChem (CID 7201030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).