1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylfuran-3-yl)sulfanylethanamine

C15H17NO3S — CID 107784165

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylfuran-3-yl)sulfanylethanamine
SMILESCc1occc1SCC(N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H17NO3S/c1-10-15(4-5-17-10)20-9-12(16)11-2-3-13-14(8-11)19-7-6-18-13/h2-5,8,12H,6-7,9,16H2,1H3
InChIKeyCDJTZAHRNBQHFU-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.15
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylfuran-3-yl)sulfanylethanamine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylfuran-3-yl)sulfanylethanamine (PubChem CID 107784165) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylfuran-3-yl)sulfanylethanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylfuran-3-yl)sulfanylethanamine
PubChem CID107784165
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylfuran-3-yl)sulfanylethanamine
SMILESCc1occc1SCC(N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H17NO3S/c1-10-15(4-5-17-10)20-9-12(16)11-2-3-13-14(8-11)19-7-6-18-13/h2-5,8,12H,6-7,9,16H2,1H3
InChIKeyCDJTZAHRNBQHFU-UHFFFAOYSA-N
XLogP3.15
TPSA57.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl-(2-methylfuran-3-yl)methanamine
CID 43384340
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxetan-3-ylsulfanyl)ethanamine
CID 79332299
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethane-1,2-diamine;hydrochloride
CID 171226605
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-amine
CID 62790727
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 28979698
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutane-1,3-diamine
CID 116933523
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine
CID 106496906
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfinylethanamine
CID 64655817
ethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate
CID 3560607
2-(cyclopentylmethylsulfanyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
CID 64626380
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine;hydrochloride
CID 171207035
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-diamine
CID 171226610

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylfuran-3-yl)sulfanylethanamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylfuran-3-yl)sulfanylethanamine (CID 107784165) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylfuran-3-yl)sulfanylethanamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylfuran-3-yl)sulfanylethanamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylfuran-3-yl)sulfanylethanamine is Cc1occc1SCC(N)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylfuran-3-yl)sulfanylethanamine?
The InChIKey is CDJTZAHRNBQHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-10-15(4-5-17-10)20-9-12(16)11-2-3-13-14(8-11)19-7-6-18-13/h2-5,8,12H,6-7,9,16H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylfuran-3-yl)sulfanylethanamine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylfuran-3-yl)sulfanylethanamine has a molecular weight of 291.37 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylfuran-3-yl)sulfanylethanamine is sourced from PubChem (CID 107784165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).