3-(3-methylsulfanylpropylamino)-2,3-dihydro-1-benzofuran-6-ol

C12H17NO2S — CID 63982077

IUPAC3-(3-methylsulfanylpropylamino)-2,3-dihydro-1-benzofuran-6-ol
SMILESCSCCCNC1COc2cc(O)ccc21
InChIInChI=1S/C12H17NO2S/c1-16-6-2-5-13-11-8-15-12-7-9(14)3-4-10(11)12/h3-4,7,11,13-14H,2,5-6,8H2,1H3
InChIKeyXWYMOHGCEVTKII-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.17
Rot. Bonds5

About 3-(3-methylsulfanylpropylamino)-2,3-dihydro-1-benzofuran-6-ol

3-(3-methylsulfanylpropylamino)-2,3-dihydro-1-benzofuran-6-ol (PubChem CID 63982077) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-(3-methylsulfanylpropylamino)-2,3-dihydro-1-benzofuran-6-ol.

Molecular Properties

Compound Name3-(3-methylsulfanylpropylamino)-2,3-dihydro-1-benzofuran-6-ol
PubChem CID63982077
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name3-(3-methylsulfanylpropylamino)-2,3-dihydro-1-benzofuran-6-ol
SMILESCSCCCNC1COc2cc(O)ccc21
InChIInChI=1S/C12H17NO2S/c1-16-6-2-5-13-11-8-15-12-7-9(14)3-4-10(11)12/h3-4,7,11,13-14H,2,5-6,8H2,1H3
InChIKeyXWYMOHGCEVTKII-UHFFFAOYSA-N
XLogP2.17
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-(3-methylsulfanylpropylamino)-2,3-dihydro-1-benzofuran-6-ol?
The IUPAC name of 3-(3-methylsulfanylpropylamino)-2,3-dihydro-1-benzofuran-6-ol (CID 63982077) is 3-(3-methylsulfanylpropylamino)-2,3-dihydro-1-benzofuran-6-ol.
What is the SMILES notation for 3-(3-methylsulfanylpropylamino)-2,3-dihydro-1-benzofuran-6-ol?
The canonical SMILES for 3-(3-methylsulfanylpropylamino)-2,3-dihydro-1-benzofuran-6-ol is CSCCCNC1COc2cc(O)ccc21.
What is the InChIKey of 3-(3-methylsulfanylpropylamino)-2,3-dihydro-1-benzofuran-6-ol?
The InChIKey is XWYMOHGCEVTKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-16-6-2-5-13-11-8-15-12-7-9(14)3-4-10(11)12/h3-4,7,11,13-14H,2,5-6,8H2,1H3.
What are the key properties of 3-(3-methylsulfanylpropylamino)-2,3-dihydro-1-benzofuran-6-ol?
3-(3-methylsulfanylpropylamino)-2,3-dihydro-1-benzofuran-6-ol has a molecular weight of 239.34 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanylpropylamino)-2,3-dihydro-1-benzofuran-6-ol is sourced from PubChem (CID 63982077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).