2-[(5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]acetic acid

C9H8Br2O5S — CID 138982633

IUPAC2-[(5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]acetic acid
SMILESO=C(O)COCC1COc2c(Br)sc(Br)c2O1
InChIInChI=1S/C9H8Br2O5S/c10-8-6-7(9(11)17-8)16-4(2-15-6)1-14-3-5(12)13/h4H,1-3H2,(H,12,13)
InChIKeyLACWVBMRTSSXAV-UHFFFAOYSA-N
MW388.03 g/mol
LogP2.51
Rot. Bonds4

About 2-[(5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]acetic acid

2-[(5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]acetic acid (PubChem CID 138982633) has the molecular formula C9H8Br2O5S and a molecular weight of 388.03 g/mol. Its IUPAC name is 2-[(5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]acetic acid.

Molecular Properties

Compound Name2-[(5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]acetic acid
PubChem CID138982633
Molecular FormulaC9H8Br2O5S
Molecular Weight388.03 g/mol
Exact Mass385.85
IUPAC Name2-[(5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]acetic acid
SMILESO=C(O)COCC1COc2c(Br)sc(Br)c2O1
InChIInChI=1S/C9H8Br2O5S/c10-8-6-7(9(11)17-8)16-4(2-15-6)1-14-3-5(12)13/h4H,1-3H2,(H,12,13)
InChIKeyLACWVBMRTSSXAV-UHFFFAOYSA-N
XLogP2.51
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.03
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]acetic acid?
The IUPAC name of 2-[(5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]acetic acid (CID 138982633) is 2-[(5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]acetic acid.
What is the SMILES notation for 2-[(5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]acetic acid?
The canonical SMILES for 2-[(5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]acetic acid is O=C(O)COCC1COc2c(Br)sc(Br)c2O1.
What is the InChIKey of 2-[(5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]acetic acid?
The InChIKey is LACWVBMRTSSXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2O5S/c10-8-6-7(9(11)17-8)16-4(2-15-6)1-14-3-5(12)13/h4H,1-3H2,(H,12,13).
What are the key properties of 2-[(5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]acetic acid?
2-[(5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]acetic acid has a molecular weight of 388.03 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)methoxy]acetic acid is sourced from PubChem (CID 138982633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).