[6-(2-propan-2-ylsulfanylethoxy)-1,3-benzodioxol-5-yl]methanamine

C13H19NO3S — CID 114268540

IUPAC[6-(2-propan-2-ylsulfanylethoxy)-1,3-benzodioxol-5-yl]methanamine
SMILESCC(C)SCCOc1cc2c(cc1CN)OCO2
InChIInChI=1S/C13H19NO3S/c1-9(2)18-4-3-15-11-6-13-12(16-8-17-13)5-10(11)7-14/h5-6,9H,3-4,7-8,14H2,1-2H3
InChIKeyWTKJMZOSQSZPEI-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.39
Rot. Bonds6

About [6-(2-propan-2-ylsulfanylethoxy)-1,3-benzodioxol-5-yl]methanamine

[6-(2-propan-2-ylsulfanylethoxy)-1,3-benzodioxol-5-yl]methanamine (PubChem CID 114268540) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is [6-(2-propan-2-ylsulfanylethoxy)-1,3-benzodioxol-5-yl]methanamine.

Molecular Properties

Compound Name[6-(2-propan-2-ylsulfanylethoxy)-1,3-benzodioxol-5-yl]methanamine
PubChem CID114268540
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name[6-(2-propan-2-ylsulfanylethoxy)-1,3-benzodioxol-5-yl]methanamine
SMILESCC(C)SCCOc1cc2c(cc1CN)OCO2
InChIInChI=1S/C13H19NO3S/c1-9(2)18-4-3-15-11-6-13-12(16-8-17-13)5-10(11)7-14/h5-6,9H,3-4,7-8,14H2,1-2H3
InChIKeyWTKJMZOSQSZPEI-UHFFFAOYSA-N
XLogP2.39
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.39
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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Related Compounds

1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-3-methoxypropan-2-ol
CID 63930861
3-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-methylpropanamide
CID 62326377
(6-but-3-en-2-yloxy-1,3-benzodioxol-5-yl)methanamine
CID 62390028
1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-2-methylpropan-2-ol
CID 55012149
[6-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1,3-benzodioxol-5-yl]methanamine
CID 55011863
[6-(3-chloroprop-2-enoxy)-1,3-benzodioxol-5-yl]methanamine
CID 76912838
1-[6-[2-(dimethylamino)ethoxy]-1,3-benzodioxol-5-yl]propan-2-amine
CID 55012869
N-[[6-(2-methylsulfanylethoxy)-1,3-benzodioxol-5-yl]methyl]ethanamine
CID 113473346
[6-(thiophen-3-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine
CID 55012009
[6-(1,3-thiazol-5-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine
CID 112640370
[6-(3-phenylprop-2-ynoxy)-1,3-benzodioxol-5-yl]methanamine
CID 62341209
N-[(6-butoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine
CID 55011771

Frequently Asked Questions

What is the IUPAC name of [6-(2-propan-2-ylsulfanylethoxy)-1,3-benzodioxol-5-yl]methanamine?
The IUPAC name of [6-(2-propan-2-ylsulfanylethoxy)-1,3-benzodioxol-5-yl]methanamine (CID 114268540) is [6-(2-propan-2-ylsulfanylethoxy)-1,3-benzodioxol-5-yl]methanamine.
What is the SMILES notation for [6-(2-propan-2-ylsulfanylethoxy)-1,3-benzodioxol-5-yl]methanamine?
The canonical SMILES for [6-(2-propan-2-ylsulfanylethoxy)-1,3-benzodioxol-5-yl]methanamine is CC(C)SCCOc1cc2c(cc1CN)OCO2.
What is the InChIKey of [6-(2-propan-2-ylsulfanylethoxy)-1,3-benzodioxol-5-yl]methanamine?
The InChIKey is WTKJMZOSQSZPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-9(2)18-4-3-15-11-6-13-12(16-8-17-13)5-10(11)7-14/h5-6,9H,3-4,7-8,14H2,1-2H3.
What are the key properties of [6-(2-propan-2-ylsulfanylethoxy)-1,3-benzodioxol-5-yl]methanamine?
[6-(2-propan-2-ylsulfanylethoxy)-1,3-benzodioxol-5-yl]methanamine has a molecular weight of 269.37 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-propan-2-ylsulfanylethoxy)-1,3-benzodioxol-5-yl]methanamine is sourced from PubChem (CID 114268540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).