3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)propan-1-amine

C12H17NO2S — CID 81186387

IUPAC3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)propan-1-amine
SMILESNCCCS(=O)CC1Cc2ccccc2O1
InChIInChI=1S/C12H17NO2S/c13-6-3-7-16(14)9-11-8-10-4-1-2-5-12(10)15-11/h1-2,4-5,11H,3,6-9,13H2
InChIKeyQMLOWCPTIISURV-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.09
Rot. Bonds5

About 3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)propan-1-amine

3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)propan-1-amine (PubChem CID 81186387) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)propan-1-amine.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)propan-1-amine
PubChem CID81186387
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)propan-1-amine
SMILESNCCCS(=O)CC1Cc2ccccc2O1
InChIInChI=1S/C12H17NO2S/c13-6-3-7-16(14)9-11-8-10-4-1-2-5-12(10)15-11/h1-2,4-5,11H,3,6-9,13H2
InChIKeyQMLOWCPTIISURV-UHFFFAOYSA-N
XLogP1.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)aniline
CID 81180890
N'-cyclobutyl-N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)propane-1,3-diamine
CID 102875058
4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)-2-methylaniline
CID 81181663
3-(2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-1-amine
CID 66363440
2-(2-chloroethyl)-2,3-dihydro-1-benzofuran
CID 141218488
2,3-dihydro-1-benzofuran-2-ylmethyl(dimethyl)azanium chloride
CID 44658129
1-(2,3-dihydro-1-benzofuran-2-yl)-N,N-dimethylmethanamine
CID 2842479
2-(4-chlorobutyl)-2,3-dihydro-1-benzofuran
CID 66363280
2-[(E)-but-2-enyl]-2,3-dihydro-1-benzofuran
CID 102067628
3-(2,3-dihydro-1-benzofuran-2-yl)prop-1-en-1-amine
CID 70406652
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)cyclooctan-1-amine
CID 80603246
2-(4-chlorophenyl)-3-(2,3-dihydro-1-benzofuran-2-yl)propan-1-amine
CID 79441587

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)propan-1-amine?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)propan-1-amine (CID 81186387) is 3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)propan-1-amine.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)propan-1-amine?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)propan-1-amine is NCCCS(=O)CC1Cc2ccccc2O1.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)propan-1-amine?
The InChIKey is QMLOWCPTIISURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c13-6-3-7-16(14)9-11-8-10-4-1-2-5-12(10)15-11/h1-2,4-5,11H,3,6-9,13H2.
What are the key properties of 3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)propan-1-amine?
3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)propan-1-amine has a molecular weight of 239.34 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)propan-1-amine is sourced from PubChem (CID 81186387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).