3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoic acid

C11H9BrO3S — CID 91173469

IUPAC3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1cc2occc2cc1Br
InChIInChI=1S/C11H9BrO3S/c12-8-5-7-1-3-15-9(7)6-10(8)16-4-2-11(13)14/h1,3,5-6H,2,4H2,(H,13,14)
InChIKeyPNAMVLMVBROAJH-UHFFFAOYSA-N
MW301.16 g/mol
LogP3.76
Rot. Bonds4

About 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoic acid

3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoic acid (PubChem CID 91173469) has the molecular formula C11H9BrO3S and a molecular weight of 301.16 g/mol. Its IUPAC name is 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoic acid
PubChem CID91173469
Molecular FormulaC11H9BrO3S
Molecular Weight301.16 g/mol
Exact Mass299.95
IUPAC Name3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1cc2occc2cc1Br
InChIInChI=1S/C11H9BrO3S/c12-8-5-7-1-3-15-9(7)6-10(8)16-4-2-11(13)14/h1,3,5-6H,2,4H2,(H,13,14)
InChIKeyPNAMVLMVBROAJH-UHFFFAOYSA-N
XLogP3.76
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 90755134
CID 90755134
Butyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate
CID 90818892
Propyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate
CID 90910018
Ethyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate
CID 90954137
CID 91064365
CID 91064365
Propan-2-yl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate
CID 91248024
Ethyl 2-(5-bromo-3-ethylsulfanyl-1-benzofuran-2-yl)acetate
CID 91286515
2-(5-Bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetic acid
CID 91335945
Methyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate
CID 91384867
5-Bromo-2-phenylsulfanyl-1-benzofuran
CID 102503540
2-(5-Bromo-3-isopropylsulfanyl-1-benzofuran-2-yl)acetic acid
CID 123338816
5-Bromo-2-methyl-3-(4-methylphenyl)sulfanyl-1-benzofuran
CID 123651141

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoic acid (CID 91173469) is 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoic acid is O=C(O)CCSc1cc2occc2cc1Br.
What is the InChIKey of 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoic acid?
The InChIKey is PNAMVLMVBROAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO3S/c12-8-5-7-1-3-15-9(7)6-10(8)16-4-2-11(13)14/h1,3,5-6H,2,4H2,(H,13,14).
What are the key properties of 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoic acid?
3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoic acid has a molecular weight of 301.16 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 91173469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).