3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid

C13H15FO3S — CID 66364862

IUPAC3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCC1Cc2cc(F)ccc2O1)C(=O)O
InChIInChI=1S/C13H15FO3S/c1-8(13(15)16)6-18-7-11-5-9-4-10(14)2-3-12(9)17-11/h2-4,8,11H,5-7H2,1H3,(H,15,16)
InChIKeyOPNQNRZOLUJPIV-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.58
Rot. Bonds5

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

3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid (PubChem CID 66364862) has the molecular formula C13H15FO3S and a molecular weight of 270.32 g/mol. Its IUPAC name is 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid
PubChem CID66364862
Molecular FormulaC13H15FO3S
Molecular Weight270.32 g/mol
Exact Mass270.07
IUPAC Name3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCC1Cc2cc(F)ccc2O1)C(=O)O
InChIInChI=1S/C13H15FO3S/c1-8(13(15)16)6-18-7-11-5-9-4-10(14)2-3-12(9)17-11/h2-4,8,11H,5-7H2,1H3,(H,15,16)
InChIKeyOPNQNRZOLUJPIV-UHFFFAOYSA-N
XLogP2.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]acetic acid
CID 66364079
2-acetamido-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid
CID 66362714
methyl 2-amino-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoate
CID 66362967
2-acetamido-3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid
CID 66362523
(2R)-2-amino-3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid
CID 66362521
5-fluoro-2-(phenylsulfanylmethyl)-2,3-dihydro-1-benzofuran
CID 147180543
2-methyl-3-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)propanoic acid
CID 66360254
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanoic acid
CID 66365503
2-[carboxymethyl-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]amino]acetic acid
CID 66363950
2-(3-bromo-2-methylbutyl)-5-fluoro-2,3-dihydro-1-benzofuran
CID 66360498
1-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)hexan-3-one
CID 66364329
2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-N,N-dimethylpropanamide
CID 66363325

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid (CID 66364862) is 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid is CC(CSCC1Cc2cc(F)ccc2O1)C(=O)O.
What is the InChIKey of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid?
The InChIKey is OPNQNRZOLUJPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3S/c1-8(13(15)16)6-18-7-11-5-9-4-10(14)2-3-12(9)17-11/h2-4,8,11H,5-7H2,1H3,(H,15,16).
What are the key properties of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid?
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid has a molecular weight of 270.32 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 66364862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).