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

C13H19NO2S — CID 114247835

IUPAC3-(3-ethylsulfanylpropylamino)-2,3-dihydro-1-benzofuran-6-ol
SMILESCCSCCCNC1COc2cc(O)ccc21
InChIInChI=1S/C13H19NO2S/c1-2-17-7-3-6-14-12-9-16-13-8-10(15)4-5-11(12)13/h4-5,8,12,14-15H,2-3,6-7,9H2,1H3
InChIKeyMKYKPHXSPHCMPG-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.56
Rot. Bonds6

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

3-(3-ethylsulfanylpropylamino)-2,3-dihydro-1-benzofuran-6-ol (PubChem CID 114247835) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-(3-ethylsulfanylpropylamino)-2,3-dihydro-1-benzofuran-6-ol.

Molecular Properties

Compound Name3-(3-ethylsulfanylpropylamino)-2,3-dihydro-1-benzofuran-6-ol
PubChem CID114247835
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name3-(3-ethylsulfanylpropylamino)-2,3-dihydro-1-benzofuran-6-ol
SMILESCCSCCCNC1COc2cc(O)ccc21
InChIInChI=1S/C13H19NO2S/c1-2-17-7-3-6-14-12-9-16-13-8-10(15)4-5-11(12)13/h4-5,8,12,14-15H,2-3,6-7,9H2,1H3
InChIKeyMKYKPHXSPHCMPG-UHFFFAOYSA-N
XLogP2.56
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.56
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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Related Compounds

3-(3-methylsulfanylpropylamino)-2,3-dihydro-1-benzofuran-6-ol
CID 63982077
3-(3-propoxypropylamino)-2,3-dihydro-1-benzofuran-6-ol
CID 82942372
3-(2-hydroxyethylamino)-2,3-dihydro-1-benzofuran-6-ol
CID 43151123
3-(3-propan-2-yloxypropylamino)-2,3-dihydro-1-benzofuran-6-ol
CID 43207441
3-(2-methylbutylamino)-2,3-dihydro-1-benzofuran-6-ol
CID 62693908
3-[2-(4-methylpiperazin-1-yl)ethylamino]-2,3-dihydro-1-benzofuran-6-ol
CID 60923578
methyl 2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)amino]acetate
CID 43190825
3-(cyclobutylmethylamino)-2,3-dihydro-1-benzofuran-6-ol
CID 43298363
3-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2,3-dihydro-1-benzofuran-6-ol
CID 63239044
3-[2-(2-hydroxyethyl)pentylamino]-2,3-dihydro-1-benzofuran-6-ol
CID 106114611
3-[(4-hydroxycyclohexyl)methylamino]-2,3-dihydro-1-benzofuran-6-ol
CID 106126397
3-[(4,5-dimethylthiophen-2-yl)methylamino]-2,3-dihydro-1-benzofuran-6-ol
CID 65246507

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfanylpropylamino)-2,3-dihydro-1-benzofuran-6-ol?
The IUPAC name of 3-(3-ethylsulfanylpropylamino)-2,3-dihydro-1-benzofuran-6-ol (CID 114247835) is 3-(3-ethylsulfanylpropylamino)-2,3-dihydro-1-benzofuran-6-ol.
What is the SMILES notation for 3-(3-ethylsulfanylpropylamino)-2,3-dihydro-1-benzofuran-6-ol?
The canonical SMILES for 3-(3-ethylsulfanylpropylamino)-2,3-dihydro-1-benzofuran-6-ol is CCSCCCNC1COc2cc(O)ccc21.
What is the InChIKey of 3-(3-ethylsulfanylpropylamino)-2,3-dihydro-1-benzofuran-6-ol?
The InChIKey is MKYKPHXSPHCMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-2-17-7-3-6-14-12-9-16-13-8-10(15)4-5-11(12)13/h4-5,8,12,14-15H,2-3,6-7,9H2,1H3.
What are the key properties of 3-(3-ethylsulfanylpropylamino)-2,3-dihydro-1-benzofuran-6-ol?
3-(3-ethylsulfanylpropylamino)-2,3-dihydro-1-benzofuran-6-ol has a molecular weight of 253.37 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfanylpropylamino)-2,3-dihydro-1-benzofuran-6-ol is sourced from PubChem (CID 114247835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).