[3-[2-(2-bromophenyl)sulfinylethoxy]phenyl]methanamine

C15H16BrNO2S — CID 81328254

IUPAC[3-[2-(2-bromophenyl)sulfinylethoxy]phenyl]methanamine
SMILESNCc1cccc(OCCS(=O)c2ccccc2Br)c1
InChIInChI=1S/C15H16BrNO2S/c16-14-6-1-2-7-15(14)20(18)9-8-19-13-5-3-4-12(10-13)11-17/h1-7,10H,8-9,11,17H2
InChIKeySSFBPIXNWDANLL-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.09
Rot. Bonds6

About [3-[2-(2-bromophenyl)sulfinylethoxy]phenyl]methanamine

[3-[2-(2-bromophenyl)sulfinylethoxy]phenyl]methanamine (PubChem CID 81328254) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is [3-[2-(2-bromophenyl)sulfinylethoxy]phenyl]methanamine.

Molecular Properties

Compound Name[3-[2-(2-bromophenyl)sulfinylethoxy]phenyl]methanamine
PubChem CID81328254
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC Name[3-[2-(2-bromophenyl)sulfinylethoxy]phenyl]methanamine
SMILESNCc1cccc(OCCS(=O)c2ccccc2Br)c1
InChIInChI=1S/C15H16BrNO2S/c16-14-6-1-2-7-15(14)20(18)9-8-19-13-5-3-4-12(10-13)11-17/h1-7,10H,8-9,11,17H2
InChIKeySSFBPIXNWDANLL-UHFFFAOYSA-N
XLogP3.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[2-(2-chlorophenyl)sulfinylethoxy]phenyl]methanamine
CID 81329098
[3-(2-tert-butylsulfinylethoxy)phenyl]methanamine
CID 81328936
[3-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine
CID 43529927
3-[3-(aminomethyl)phenoxy]propane-1-sulfonamide
CID 174751701
[3-[2-(2-phenoxyethoxy)ethoxy]phenyl]methanamine
CID 43254185
2-[3-(aminomethyl)phenoxy]ethanol
CID 21465373
[4-[(2-bromophenyl)sulfinylmethyl]-2-pyridinyl]methanamine
CID 81328757
2-[3-(aminomethyl)phenoxy]-N-benzyl-N-methylethanamine
CID 43253622
[4-[2-(2,4-difluorophenyl)sulfinylethoxy]phenyl]methanamine
CID 81328224
5-[3-(aminomethyl)phenoxy]pentan-1-ol
CID 62228589
[3-[5-[3-(aminomethyl)phenyl]peroxypentoxy]phenyl]methanamine
CID 22002116
[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]methanamine
CID 20989430

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-bromophenyl)sulfinylethoxy]phenyl]methanamine?
The IUPAC name of [3-[2-(2-bromophenyl)sulfinylethoxy]phenyl]methanamine (CID 81328254) is [3-[2-(2-bromophenyl)sulfinylethoxy]phenyl]methanamine.
What is the SMILES notation for [3-[2-(2-bromophenyl)sulfinylethoxy]phenyl]methanamine?
The canonical SMILES for [3-[2-(2-bromophenyl)sulfinylethoxy]phenyl]methanamine is NCc1cccc(OCCS(=O)c2ccccc2Br)c1.
What is the InChIKey of [3-[2-(2-bromophenyl)sulfinylethoxy]phenyl]methanamine?
The InChIKey is SSFBPIXNWDANLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S/c16-14-6-1-2-7-15(14)20(18)9-8-19-13-5-3-4-12(10-13)11-17/h1-7,10H,8-9,11,17H2.
What are the key properties of [3-[2-(2-bromophenyl)sulfinylethoxy]phenyl]methanamine?
[3-[2-(2-bromophenyl)sulfinylethoxy]phenyl]methanamine has a molecular weight of 354.27 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-bromophenyl)sulfinylethoxy]phenyl]methanamine is sourced from PubChem (CID 81328254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).