N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfinylethanamine

C12H16BrNO3S — CID 113237593

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfinylethanamine
SMILESCCS(=O)CCNCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C12H16BrNO3S/c1-2-18(15)4-3-14-7-9-5-11-12(6-10(9)13)17-8-16-11/h5-6,14H,2-4,7-8H2,1H3
InChIKeyLCZZHONXLLYGHQ-UHFFFAOYSA-N
MW334.24 g/mol
LogP2.04
Rot. Bonds6

About N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfinylethanamine

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfinylethanamine (PubChem CID 113237593) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfinylethanamine.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfinylethanamine
PubChem CID113237593
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfinylethanamine
SMILESCCS(=O)CCNCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C12H16BrNO3S/c1-2-18(15)4-3-14-7-9-5-11-12(6-10(9)13)17-8-16-11/h5-6,14H,2-4,7-8H2,1H3
InChIKeyLCZZHONXLLYGHQ-UHFFFAOYSA-N
XLogP2.04
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 60685789
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43391894
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylsulfonylpropan-1-amine
CID 54904405
N-[(2-bromo-4-fluorophenyl)methyl]-2-ethylsulfinylethanamine
CID 115732418
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-ethylsulfinylethanamine
CID 104754347
methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propanoate
CID 43393596
N'-[(6-bromo-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 60887613
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoropropan-1-amine
CID 115733052
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103952766
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methyloctan-1-amine
CID 43391945
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-thiophen-2-ylethanamine
CID 43392051
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904498

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfinylethanamine?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfinylethanamine (CID 113237593) is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfinylethanamine.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfinylethanamine?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfinylethanamine is CCS(=O)CCNCc1cc2c(cc1Br)OCO2.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfinylethanamine?
The InChIKey is LCZZHONXLLYGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-2-18(15)4-3-14-7-9-5-11-12(6-10(9)13)17-8-16-11/h5-6,14H,2-4,7-8H2,1H3.
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfinylethanamine?
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfinylethanamine has a molecular weight of 334.24 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfinylethanamine is sourced from PubChem (CID 113237593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).