2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid

C13H15BrO3S — CID 105352678

IUPAC2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid
SMILESCCC(SCC1Cc2cc(Br)ccc2O1)C(=O)O
InChIInChI=1S/C13H15BrO3S/c1-2-12(13(15)16)18-7-10-6-8-5-9(14)3-4-11(8)17-10/h3-5,10,12H,2,6-7H2,1H3,(H,15,16)
InChIKeyQVHDTEFSDRUADK-UHFFFAOYSA-N
MW331.23 g/mol
LogP3.35
Rot. Bonds5

About 2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid

2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid (PubChem CID 105352678) has the molecular formula C13H15BrO3S and a molecular weight of 331.23 g/mol. Its IUPAC name is 2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid
PubChem CID105352678
Molecular FormulaC13H15BrO3S
Molecular Weight331.23 g/mol
Exact Mass329.99
IUPAC Name2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid
SMILESCCC(SCC1Cc2cc(Br)ccc2O1)C(=O)O
InChIInChI=1S/C13H15BrO3S/c1-2-12(13(15)16)18-7-10-6-8-5-9(14)3-4-11(8)17-10/h3-5,10,12H,2,6-7H2,1H3,(H,15,16)
InChIKeyQVHDTEFSDRUADK-UHFFFAOYSA-N
XLogP3.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid
CID 66362523
(2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid
CID 104875531
[(2R)-5-bromo-2,3-dihydro-1-benzofuran-2-yl]methanol
CID 86326706
2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 66360555
1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]azetidine-3-carboxylic acid
CID 66360634
4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79140147
2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyridine-4-carboxylic acid
CID 66362290
2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]phenol
CID 66361038
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]propan-1-amine
CID 66393927
methyl 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107775955
1-[4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone
CID 135128482
2-[5-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]tetrazol-1-yl]acetic acid
CID 66360748

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid (CID 105352678) is 2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid is CCC(SCC1Cc2cc(Br)ccc2O1)C(=O)O.
What is the InChIKey of 2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid?
The InChIKey is QVHDTEFSDRUADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3S/c1-2-12(13(15)16)18-7-10-6-8-5-9(14)3-4-11(8)17-10/h3-5,10,12H,2,6-7H2,1H3,(H,15,16).
What are the key properties of 2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid?
2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid has a molecular weight of 331.23 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 105352678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).