3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoic acid

C11H11BrO3S — CID 91253018

IUPAC3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1cc(Br)c2c(c1)CCO2
InChIInChI=1S/C11H11BrO3S/c12-9-6-8(16-4-2-10(13)14)5-7-1-3-15-11(7)9/h5-6H,1-4H2,(H,13,14)
InChIKeyNVZISVLUVIVGIN-UHFFFAOYSA-N
MW303.18 g/mol
LogP2.95
Rot. Bonds4

About 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoic acid

3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoic acid (PubChem CID 91253018) has the molecular formula C11H11BrO3S and a molecular weight of 303.18 g/mol. Its IUPAC name is 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoic acid
PubChem CID91253018
Molecular FormulaC11H11BrO3S
Molecular Weight303.18 g/mol
Exact Mass301.96
IUPAC Name3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1cc(Br)c2c(c1)CCO2
InChIInChI=1S/C11H11BrO3S/c12-9-6-8(16-4-2-10(13)14)5-7-1-3-15-11(7)9/h5-6H,1-4H2,(H,13,14)
InChIKeyNVZISVLUVIVGIN-UHFFFAOYSA-N
XLogP2.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoic acid (CID 91253018) is 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoic acid is O=C(O)CCSc1cc(Br)c2c(c1)CCO2.
What is the InChIKey of 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoic acid?
The InChIKey is NVZISVLUVIVGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3S/c12-9-6-8(16-4-2-10(13)14)5-7-1-3-15-11(7)9/h5-6H,1-4H2,(H,13,14).
What are the key properties of 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoic acid?
3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoic acid has a molecular weight of 303.18 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 91253018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).