N-[(5-bromofuran-2-yl)methyl]-N-methyl-2-[(S)-phenylsulfinyl]ethanamine

C14H16BrNO2S — CID 95334180

IUPACN-[(5-bromofuran-2-yl)methyl]-N-methyl-2-[(S)-phenylsulfinyl]ethanamine
SMILESCN(CC[S@](=O)c1ccccc1)Cc1ccc(Br)o1
InChIInChI=1S/C14H16BrNO2S/c1-16(11-12-7-8-14(15)18-12)9-10-19(17)13-5-3-2-4-6-13/h2-8H,9-11H2,1H3/t19-/m0/s1
InChIKeyBIHJSHHIXUDMAZ-IBGZPJMESA-N
MW342.26 g/mol
LogP3.28
Rot. Bonds6

About N-[(5-bromofuran-2-yl)methyl]-N-methyl-2-[(S)-phenylsulfinyl]ethanamine

N-[(5-bromofuran-2-yl)methyl]-N-methyl-2-[(S)-phenylsulfinyl]ethanamine (PubChem CID 95334180) has the molecular formula C14H16BrNO2S and a molecular weight of 342.26 g/mol. Its IUPAC name is N-[(5-bromofuran-2-yl)methyl]-N-methyl-2-[(S)-phenylsulfinyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromofuran-2-yl)methyl]-N-methyl-2-[(S)-phenylsulfinyl]ethanamine
PubChem CID95334180
Molecular FormulaC14H16BrNO2S
Molecular Weight342.26 g/mol
Exact Mass341.01
IUPAC NameN-[(5-bromofuran-2-yl)methyl]-N-methyl-2-[(S)-phenylsulfinyl]ethanamine
SMILESCN(CC[S@](=O)c1ccccc1)Cc1ccc(Br)o1
InChIInChI=1S/C14H16BrNO2S/c1-16(11-12-7-8-14(15)18-12)9-10-19(17)13-5-3-2-4-6-13/h2-8H,9-11H2,1H3/t19-/m0/s1
InChIKeyBIHJSHHIXUDMAZ-IBGZPJMESA-N
XLogP3.28
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzenesulfinyl)-N,N-dimethylethanamine;hydrochloride
CID 21391051
1-[(5-bromofuran-2-yl)methyl-methylamino]propan-2-ol
CID 62335415
3-[(5-bromofuran-2-yl)methyl-methylamino]-N-(2-methylsulfanylphenyl)propanamide
CID 37423353
2-bromo-5-[[methyl(sulfamoyl)amino]methyl]furan
CID 112684674
1-[(5-bromofuran-2-yl)methyl]-1-methylurea
CID 131134231
N-[(5-bromofuran-2-yl)methyl-methylsulfamoyl]-N-ethylethanamine
CID 86984289
3-[(5-bromofuran-2-yl)methyl-methylamino]-3-oxopropanoic acid
CID 62232100
2-[(5-bromofuran-2-yl)methyl-methylamino]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 37422554
(2S)-2-amino-N-[(5-bromofuran-2-yl)methyl]-N-methyl-3-phenylpropanamide
CID 61165317
3-amino-N-[(5-bromofuran-2-yl)methyl]-N-methyl-2-phenylpropanamide
CID 62877834
N-benzyl-2-[(5-bromofuran-2-yl)methyl-methylamino]-N-methylpropanamide
CID 86984192
6-(benzenesulfinyl)hexylsulfinylbenzene
CID 15525512

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-2-yl)methyl]-N-methyl-2-[(S)-phenylsulfinyl]ethanamine?
The IUPAC name of N-[(5-bromofuran-2-yl)methyl]-N-methyl-2-[(S)-phenylsulfinyl]ethanamine (CID 95334180) is N-[(5-bromofuran-2-yl)methyl]-N-methyl-2-[(S)-phenylsulfinyl]ethanamine.
What is the SMILES notation for N-[(5-bromofuran-2-yl)methyl]-N-methyl-2-[(S)-phenylsulfinyl]ethanamine?
The canonical SMILES for N-[(5-bromofuran-2-yl)methyl]-N-methyl-2-[(S)-phenylsulfinyl]ethanamine is CN(CC[S@](=O)c1ccccc1)Cc1ccc(Br)o1.
What is the InChIKey of N-[(5-bromofuran-2-yl)methyl]-N-methyl-2-[(S)-phenylsulfinyl]ethanamine?
The InChIKey is BIHJSHHIXUDMAZ-IBGZPJMESA-N. The full InChI is InChI=1S/C14H16BrNO2S/c1-16(11-12-7-8-14(15)18-12)9-10-19(17)13-5-3-2-4-6-13/h2-8H,9-11H2,1H3/t19-/m0/s1.
What are the key properties of N-[(5-bromofuran-2-yl)methyl]-N-methyl-2-[(S)-phenylsulfinyl]ethanamine?
N-[(5-bromofuran-2-yl)methyl]-N-methyl-2-[(S)-phenylsulfinyl]ethanamine has a molecular weight of 342.26 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromofuran-2-yl)methyl]-N-methyl-2-[(S)-phenylsulfinyl]ethanamine is sourced from PubChem (CID 95334180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).