3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]butan-1-amine

C13H18FNO2S — CID 81194067

IUPAC3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]butan-1-amine
SMILESCC(CCN)S(=O)CC1Cc2cc(F)ccc2O1
InChIInChI=1S/C13H18FNO2S/c1-9(4-5-15)18(16)8-12-7-10-6-11(14)2-3-13(10)17-12/h2-3,6,9,12H,4-5,7-8,15H2,1H3
InChIKeyGGQFPGDROOLXFD-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.62
Rot. Bonds5

About 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]butan-1-amine

3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]butan-1-amine (PubChem CID 81194067) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]butan-1-amine.

Molecular Properties

Compound Name3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]butan-1-amine
PubChem CID81194067
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Name3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]butan-1-amine
SMILESCC(CCN)S(=O)CC1Cc2cc(F)ccc2O1
InChIInChI=1S/C13H18FNO2S/c1-9(4-5-15)18(16)8-12-7-10-6-11(14)2-3-13(10)17-12/h2-3,6,9,12H,4-5,7-8,15H2,1H3
InChIKeyGGQFPGDROOLXFD-UHFFFAOYSA-N
XLogP1.62
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]butan-1-amine?
The IUPAC name of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]butan-1-amine (CID 81194067) is 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]butan-1-amine.
What is the SMILES notation for 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]butan-1-amine?
The canonical SMILES for 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]butan-1-amine is CC(CCN)S(=O)CC1Cc2cc(F)ccc2O1.
What is the InChIKey of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]butan-1-amine?
The InChIKey is GGQFPGDROOLXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-9(4-5-15)18(16)8-12-7-10-6-11(14)2-3-13(10)17-12/h2-3,6,9,12H,4-5,7-8,15H2,1H3.
What are the key properties of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]butan-1-amine?
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]butan-1-amine has a molecular weight of 271.36 g/mol, XLogP of 1.62, 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)methylsulfinyl]butan-1-amine is sourced from PubChem (CID 81194067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).