methyl 2-(3-bromo-2,5-dihydroxy-6-nitrophenyl)sulfanylacetate

C9H8BrNO6S — CID 101459635

IUPACmethyl 2-(3-bromo-2,5-dihydroxy-6-nitrophenyl)sulfanylacetate
SMILESCOC(=O)CSc1c(O)c(Br)cc(O)c1[N+](=O)[O-]
InChIInChI=1S/C9H8BrNO6S/c1-17-6(13)3-18-9-7(11(15)16)5(12)2-4(10)8(9)14/h2,12,14H,3H2,1H3
InChIKeyWADXONMTZQTHAM-UHFFFAOYSA-N
MW338.14 g/mol
LogP2.03
Rot. Bonds4

About methyl 2-(3-bromo-2,5-dihydroxy-6-nitrophenyl)sulfanylacetate

methyl 2-(3-bromo-2,5-dihydroxy-6-nitrophenyl)sulfanylacetate (PubChem CID 101459635) has the molecular formula C9H8BrNO6S and a molecular weight of 338.14 g/mol. Its IUPAC name is methyl 2-(3-bromo-2,5-dihydroxy-6-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-2,5-dihydroxy-6-nitrophenyl)sulfanylacetate
PubChem CID101459635
Molecular FormulaC9H8BrNO6S
Molecular Weight338.14 g/mol
Exact Mass336.93
IUPAC Namemethyl 2-(3-bromo-2,5-dihydroxy-6-nitrophenyl)sulfanylacetate
SMILESCOC(=O)CSc1c(O)c(Br)cc(O)c1[N+](=O)[O-]
InChIInChI=1S/C9H8BrNO6S/c1-17-6(13)3-18-9-7(11(15)16)5(12)2-4(10)8(9)14/h2,12,14H,3H2,1H3
InChIKeyWADXONMTZQTHAM-UHFFFAOYSA-N
XLogP2.03
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.14
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'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-bromo-2,5-dihydroxy-6-nitrophenyl)sulfanylacetate?
The IUPAC name of methyl 2-(3-bromo-2,5-dihydroxy-6-nitrophenyl)sulfanylacetate (CID 101459635) is methyl 2-(3-bromo-2,5-dihydroxy-6-nitrophenyl)sulfanylacetate.
What is the SMILES notation for methyl 2-(3-bromo-2,5-dihydroxy-6-nitrophenyl)sulfanylacetate?
The canonical SMILES for methyl 2-(3-bromo-2,5-dihydroxy-6-nitrophenyl)sulfanylacetate is COC(=O)CSc1c(O)c(Br)cc(O)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-(3-bromo-2,5-dihydroxy-6-nitrophenyl)sulfanylacetate?
The InChIKey is WADXONMTZQTHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO6S/c1-17-6(13)3-18-9-7(11(15)16)5(12)2-4(10)8(9)14/h2,12,14H,3H2,1H3.
What are the key properties of methyl 2-(3-bromo-2,5-dihydroxy-6-nitrophenyl)sulfanylacetate?
methyl 2-(3-bromo-2,5-dihydroxy-6-nitrophenyl)sulfanylacetate has a molecular weight of 338.14 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-2,5-dihydroxy-6-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 101459635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).