6-(3-methylsulfonylpropoxy)-2,3-dihydro-1-benzofuran-3-amine

C12H17NO4S — CID 63190974

IUPAC6-(3-methylsulfonylpropoxy)-2,3-dihydro-1-benzofuran-3-amine
SMILESCS(=O)(=O)CCCOc1ccc2c(c1)OCC2N
InChIInChI=1S/C12H17NO4S/c1-18(14,15)6-2-5-16-9-3-4-10-11(13)8-17-12(10)7-9/h3-4,7,11H,2,5-6,8,13H2,1H3
InChIKeyCVUWFIRUKOFPIO-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.89
Rot. Bonds5

About 6-(3-methylsulfonylpropoxy)-2,3-dihydro-1-benzofuran-3-amine

6-(3-methylsulfonylpropoxy)-2,3-dihydro-1-benzofuran-3-amine (PubChem CID 63190974) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 6-(3-methylsulfonylpropoxy)-2,3-dihydro-1-benzofuran-3-amine.

Molecular Properties

Compound Name6-(3-methylsulfonylpropoxy)-2,3-dihydro-1-benzofuran-3-amine
PubChem CID63190974
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name6-(3-methylsulfonylpropoxy)-2,3-dihydro-1-benzofuran-3-amine
SMILESCS(=O)(=O)CCCOc1ccc2c(c1)OCC2N
InChIInChI=1S/C12H17NO4S/c1-18(14,15)6-2-5-16-9-3-4-10-11(13)8-17-12(10)7-9/h3-4,7,11H,2,5-6,8,13H2,1H3
InChIKeyCVUWFIRUKOFPIO-UHFFFAOYSA-N
XLogP0.89
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methylsulfonylpropoxy)-2,3-dihydro-1-benzofuran-3-amine?
The IUPAC name of 6-(3-methylsulfonylpropoxy)-2,3-dihydro-1-benzofuran-3-amine (CID 63190974) is 6-(3-methylsulfonylpropoxy)-2,3-dihydro-1-benzofuran-3-amine.
What is the SMILES notation for 6-(3-methylsulfonylpropoxy)-2,3-dihydro-1-benzofuran-3-amine?
The canonical SMILES for 6-(3-methylsulfonylpropoxy)-2,3-dihydro-1-benzofuran-3-amine is CS(=O)(=O)CCCOc1ccc2c(c1)OCC2N.
What is the InChIKey of 6-(3-methylsulfonylpropoxy)-2,3-dihydro-1-benzofuran-3-amine?
The InChIKey is CVUWFIRUKOFPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-18(14,15)6-2-5-16-9-3-4-10-11(13)8-17-12(10)7-9/h3-4,7,11H,2,5-6,8,13H2,1H3.
What are the key properties of 6-(3-methylsulfonylpropoxy)-2,3-dihydro-1-benzofuran-3-amine?
6-(3-methylsulfonylpropoxy)-2,3-dihydro-1-benzofuran-3-amine has a molecular weight of 271.34 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylsulfonylpropoxy)-2,3-dihydro-1-benzofuran-3-amine is sourced from PubChem (CID 63190974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).