(5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methyl 2-chloroacetate

C9H7Br2ClO4S — CID 122221933

IUPAC(5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methyl 2-chloroacetate
SMILESO=C(CCl)OCC1COc2c(Br)sc(Br)c2O1
InChIInChI=1S/C9H7Br2ClO4S/c10-8-6-7(9(11)17-8)16-4(3-15-6)2-14-5(13)1-12/h4H,1-3H2
InChIKeyCDODXIQYUKSSNW-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.19
Rot. Bonds3

About (5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methyl 2-chloroacetate

(5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methyl 2-chloroacetate (PubChem CID 122221933) has the molecular formula C9H7Br2ClO4S and a molecular weight of 406.48 g/mol. Its IUPAC name is (5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methyl 2-chloroacetate.

Molecular Properties

Compound Name(5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methyl 2-chloroacetate
PubChem CID122221933
Molecular FormulaC9H7Br2ClO4S
Molecular Weight406.48 g/mol
Exact Mass403.81
IUPAC Name(5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methyl 2-chloroacetate
SMILESO=C(CCl)OCC1COc2c(Br)sc(Br)c2O1
InChIInChI=1S/C9H7Br2ClO4S/c10-8-6-7(9(11)17-8)16-4(3-15-6)2-14-5(13)1-12/h4H,1-3H2
InChIKeyCDODXIQYUKSSNW-UHFFFAOYSA-N
XLogP3.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(5,7-Dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]acetic acid
CID 138982633
5,7-Dibromo-3-(2-methoxyethoxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 71286970
5,7-Dibromo-3-chloro-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 89423982
Tert-butyl 2-[(5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]acetate
CID 101582609

Frequently Asked Questions

What is the IUPAC name of (5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methyl 2-chloroacetate?
The IUPAC name of (5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methyl 2-chloroacetate (CID 122221933) is (5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methyl 2-chloroacetate.
What is the SMILES notation for (5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methyl 2-chloroacetate?
The canonical SMILES for (5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methyl 2-chloroacetate is O=C(CCl)OCC1COc2c(Br)sc(Br)c2O1.
What is the InChIKey of (5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methyl 2-chloroacetate?
The InChIKey is CDODXIQYUKSSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2ClO4S/c10-8-6-7(9(11)17-8)16-4(3-15-6)2-14-5(13)1-12/h4H,1-3H2.
What are the key properties of (5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methyl 2-chloroacetate?
(5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methyl 2-chloroacetate has a molecular weight of 406.48 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methyl 2-chloroacetate is sourced from PubChem (CID 122221933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).