1-(1,3-benzodioxol-5-yl)-2-tert-butylsulfinylethanamine

C13H19NO3S — CID 64653579

IUPAC1-(1,3-benzodioxol-5-yl)-2-tert-butylsulfinylethanamine
SMILESCC(C)(C)S(=O)CC(N)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H19NO3S/c1-13(2,3)18(15)7-10(14)9-4-5-11-12(6-9)17-8-16-11/h4-6,10H,7-8,14H2,1-3H3
InChIKeyWCULSUMEGZTPAV-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.96
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-2-tert-butylsulfinylethanamine

1-(1,3-benzodioxol-5-yl)-2-tert-butylsulfinylethanamine (PubChem CID 64653579) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-tert-butylsulfinylethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-tert-butylsulfinylethanamine
PubChem CID64653579
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-tert-butylsulfinylethanamine
SMILESCC(C)(C)S(=O)CC(N)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H19NO3S/c1-13(2,3)18(15)7-10(14)9-4-5-11-12(6-9)17-8-16-11/h4-6,10H,7-8,14H2,1-3H3
InChIKeyWCULSUMEGZTPAV-UHFFFAOYSA-N
XLogP1.96
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(3-methylbutan-2-ylsulfinyl)ethanamine
CID 107759555
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfinylethanamine
CID 64655817
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,4-diamine
CID 116934734
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine
CID 82048703
3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 43811071
(1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171236418
2-tert-butylsulfinyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine
CID 64652140
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylsulfinylethanamine
CID 64653602
(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine
CID 66511042
3-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol;hydrochloride
CID 43865922
1-(1,3-benzodioxol-5-yl)-2-(4-methylpentan-2-yloxy)ethanamine
CID 43184290

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-tert-butylsulfinylethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-tert-butylsulfinylethanamine (CID 64653579) is 1-(1,3-benzodioxol-5-yl)-2-tert-butylsulfinylethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-tert-butylsulfinylethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-tert-butylsulfinylethanamine is CC(C)(C)S(=O)CC(N)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-tert-butylsulfinylethanamine?
The InChIKey is WCULSUMEGZTPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-13(2,3)18(15)7-10(14)9-4-5-11-12(6-9)17-8-16-11/h4-6,10H,7-8,14H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-tert-butylsulfinylethanamine?
1-(1,3-benzodioxol-5-yl)-2-tert-butylsulfinylethanamine has a molecular weight of 269.37 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-tert-butylsulfinylethanamine is sourced from PubChem (CID 64653579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).