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

C16H16BrNO2S — CID 63453308

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfanylaniline
SMILESCCSc1ccccc1NCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C16H16BrNO2S/c1-2-21-16-6-4-3-5-13(16)18-9-11-7-14-15(8-12(11)17)20-10-19-14/h3-8,18H,2,9-10H2,1H3
InChIKeyCMEVQQIVEVRHBM-UHFFFAOYSA-N
MW366.28 g/mol
LogP4.90
Rot. Bonds5

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

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfanylaniline (PubChem CID 63453308) has the molecular formula C16H16BrNO2S and a molecular weight of 366.28 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfanylaniline.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfanylaniline
PubChem CID63453308
Molecular FormulaC16H16BrNO2S
Molecular Weight366.28 g/mol
Exact Mass365.01
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfanylaniline
SMILESCCSc1ccccc1NCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C16H16BrNO2S/c1-2-21-16-6-4-3-5-13(16)18-9-11-7-14-15(8-12(11)17)20-10-19-14/h3-8,18H,2,9-10H2,1H3
InChIKeyCMEVQQIVEVRHBM-UHFFFAOYSA-N
XLogP4.90
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylaniline
CID 43393522
(1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylethanamine
CID 26682357
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethoxypyridin-3-amine
CID 43706525
2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methylpropyl)benzamide
CID 112801050
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-chloro-2-fluoroaniline
CID 43393710
N-[(4-chloro-2-fluorophenyl)methyl]-2-ethylsulfanylaniline
CID 114842098
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)methanamine
CID 60658073
N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylaniline
CID 43683316
N-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]benzamide
CID 16573647
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline
CID 43393526
N-(1,3-benzodioxol-5-ylmethyl)-2-prop-2-enylsulfanylaniline
CID 60695610
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1H-indazol-7-amine
CID 43731054

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfanylaniline?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfanylaniline (CID 63453308) is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfanylaniline.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfanylaniline?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfanylaniline is CCSc1ccccc1NCc1cc2c(cc1Br)OCO2.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfanylaniline?
The InChIKey is CMEVQQIVEVRHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2S/c1-2-21-16-6-4-3-5-13(16)18-9-11-7-14-15(8-12(11)17)20-10-19-14/h3-8,18H,2,9-10H2,1H3.
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfanylaniline?
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfanylaniline has a molecular weight of 366.28 g/mol, XLogP of 4.90, 5 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-ethylsulfanylaniline is sourced from PubChem (CID 63453308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).