3-bromo-2-(2-methoxyethylsulfinylmethyl)aniline

C10H14BrNO2S — CID 61286809

IUPAC3-bromo-2-(2-methoxyethylsulfinylmethyl)aniline
SMILESCOCCS(=O)Cc1c(N)cccc1Br
InChIInChI=1S/C10H14BrNO2S/c1-14-5-6-15(13)7-8-9(11)3-2-4-10(8)12/h2-4H,5-7,12H2,1H3
InChIKeyGMIAPLGYYQKVBM-UHFFFAOYSA-N
MW292.20 g/mol
LogP1.93
Rot. Bonds5

About 3-bromo-2-(2-methoxyethylsulfinylmethyl)aniline

3-bromo-2-(2-methoxyethylsulfinylmethyl)aniline (PubChem CID 61286809) has the molecular formula C10H14BrNO2S and a molecular weight of 292.20 g/mol. Its IUPAC name is 3-bromo-2-(2-methoxyethylsulfinylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-2-(2-methoxyethylsulfinylmethyl)aniline
PubChem CID61286809
Molecular FormulaC10H14BrNO2S
Molecular Weight292.20 g/mol
Exact Mass290.99
IUPAC Name3-bromo-2-(2-methoxyethylsulfinylmethyl)aniline
SMILESCOCCS(=O)Cc1c(N)cccc1Br
InChIInChI=1S/C10H14BrNO2S/c1-14-5-6-15(13)7-8-9(11)3-2-4-10(8)12/h2-4H,5-7,12H2,1H3
InChIKeyGMIAPLGYYQKVBM-UHFFFAOYSA-N
XLogP1.93
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethylsulfinylmethyl)aniline
CID 61287219
3-bromo-2-(methoxymethyl)aniline
CID 43349731
3-bromo-2-(propan-2-ylsulfinylmethyl)aniline
CID 61289455
3-bromo-2-(2-methoxyethylsulfonylmethyl)aniline
CID 43446209
2-[[bis(2-methoxyethyl)amino]methyl]-3-bromoaniline
CID 43587794
3-(2-methoxyethylsulfinylmethyl)aniline
CID 54594034
3-bromo-2-[(2-chlorophenyl)methylsulfinylmethyl]aniline
CID 103289260
2-(benzenesulfinylmethyl)-3-bromoaniline
CID 61304585
3-bromo-2-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]aniline
CID 55000472
1,3-dibromo-2-(3-methoxypropyl)benzene
CID 163724839
3-bromo-4-(3-methoxypropylsulfinylmethyl)aniline
CID 63855959
2-(butylsulfinylmethyl)-3-chloroaniline
CID 63747357

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(2-methoxyethylsulfinylmethyl)aniline?
The IUPAC name of 3-bromo-2-(2-methoxyethylsulfinylmethyl)aniline (CID 61286809) is 3-bromo-2-(2-methoxyethylsulfinylmethyl)aniline.
What is the SMILES notation for 3-bromo-2-(2-methoxyethylsulfinylmethyl)aniline?
The canonical SMILES for 3-bromo-2-(2-methoxyethylsulfinylmethyl)aniline is COCCS(=O)Cc1c(N)cccc1Br.
What is the InChIKey of 3-bromo-2-(2-methoxyethylsulfinylmethyl)aniline?
The InChIKey is GMIAPLGYYQKVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO2S/c1-14-5-6-15(13)7-8-9(11)3-2-4-10(8)12/h2-4H,5-7,12H2,1H3.
What are the key properties of 3-bromo-2-(2-methoxyethylsulfinylmethyl)aniline?
3-bromo-2-(2-methoxyethylsulfinylmethyl)aniline has a molecular weight of 292.20 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(2-methoxyethylsulfinylmethyl)aniline is sourced from PubChem (CID 61286809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).