(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

C19H18BrNO6S — CID 4028780

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCc1cc(SCC(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)c(C)cc1Br
InChIInChI=1S/C19H18BrNO6S/c1-11-4-17(12(2)3-16(11)20)28-9-18(22)26-8-14-6-15(21(23)24)5-13-7-25-10-27-19(13)14/h3-6H,7-10H2,1-2H3
InChIKeyGDODSKFFOPROBQ-UHFFFAOYSA-N
MW468.33 g/mol
LogP4.68
Rot. Bonds6

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (PubChem CID 4028780) has the molecular formula C19H18BrNO6S and a molecular weight of 468.33 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
PubChem CID4028780
Molecular FormulaC19H18BrNO6S
Molecular Weight468.33 g/mol
Exact Mass467.00
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCc1cc(SCC(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)c(C)cc1Br
InChIInChI=1S/C19H18BrNO6S/c1-11-4-17(12(2)3-16(11)20)28-9-18(22)26-8-14-6-15(21(23)24)5-13-7-25-10-27-19(13)14/h3-6H,7-10H2,1-2H3
InChIKeyGDODSKFFOPROBQ-UHFFFAOYSA-N
XLogP4.68
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.33
LogP ≤ 54.68
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

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate
CID 2583347
cis-(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8019718
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylphenoxy)acetate
CID 8910292
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate
CID 9386777
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534481
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 4035675
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932782
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065873
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate
CID 16529679
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 4021119
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 46642028

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (CID 4028780) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is Cc1cc(SCC(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)c(C)cc1Br.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is GDODSKFFOPROBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO6S/c1-11-4-17(12(2)3-16(11)20)28-9-18(22)26-8-14-6-15(21(23)24)5-13-7-25-10-27-19(13)14/h3-6H,7-10H2,1-2H3.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 468.33 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 4028780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).