[3-bromo-5-(furan-2-ylmethylsulfanyl)phenyl]methanamine

C12H12BrNOS — CID 102818582

IUPAC[3-bromo-5-(furan-2-ylmethylsulfanyl)phenyl]methanamine
SMILESNCc1cc(Br)cc(SCc2ccco2)c1
InChIInChI=1S/C12H12BrNOS/c13-10-4-9(7-14)5-12(6-10)16-8-11-2-1-3-15-11/h1-6H,7-8,14H2
InChIKeyAREUXGIBXGVSEX-UHFFFAOYSA-N
MW298.20 g/mol
LogP3.79
Rot. Bonds4

About [3-bromo-5-(furan-2-ylmethylsulfanyl)phenyl]methanamine

[3-bromo-5-(furan-2-ylmethylsulfanyl)phenyl]methanamine (PubChem CID 102818582) has the molecular formula C12H12BrNOS and a molecular weight of 298.20 g/mol. Its IUPAC name is [3-bromo-5-(furan-2-ylmethylsulfanyl)phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-5-(furan-2-ylmethylsulfanyl)phenyl]methanamine
PubChem CID102818582
Molecular FormulaC12H12BrNOS
Molecular Weight298.20 g/mol
Exact Mass296.98
IUPAC Name[3-bromo-5-(furan-2-ylmethylsulfanyl)phenyl]methanamine
SMILESNCc1cc(Br)cc(SCc2ccco2)c1
InChIInChI=1S/C12H12BrNOS/c13-10-4-9(7-14)5-12(6-10)16-8-11-2-1-3-15-11/h1-6H,7-8,14H2
InChIKeyAREUXGIBXGVSEX-UHFFFAOYSA-N
XLogP3.79
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-5-bromo-N-ethyl-N-(furan-2-ylmethyl)aniline
CID 102813620
[4-(furan-2-ylmethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine
CID 43528698
2-(chloromethyl)-4-(furan-2-ylmethylsulfanyl)pyridine
CID 18689992
1-[5-bromo-2-(furan-2-ylmethylsulfanyl)phenyl]propan-2-amine
CID 114062128
furan-2-ylmethanamine;methane
CID 20976999
4-chloro-2-(furan-2-ylmethylsulfanyl)aniline
CID 79528052
1-[3-bromo-2-(furan-2-ylmethylsulfanyl)phenyl]-1-methylhydrazine
CID 144838750
1-[4-(furan-2-ylmethylsulfanyl)phenyl]pyrrolidine
CID 168513833
3-(furan-2-ylmethylsulfanyl)-4-methylaniline
CID 62588700
[3-bromo-5-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine
CID 102818673
2-(2-bromophenyl)-2-(furan-2-ylmethylsulfanyl)ethanamine
CID 55021927
6-(furan-2-ylmethylsulfanyl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 28979199

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-(furan-2-ylmethylsulfanyl)phenyl]methanamine?
The IUPAC name of [3-bromo-5-(furan-2-ylmethylsulfanyl)phenyl]methanamine (CID 102818582) is [3-bromo-5-(furan-2-ylmethylsulfanyl)phenyl]methanamine.
What is the SMILES notation for [3-bromo-5-(furan-2-ylmethylsulfanyl)phenyl]methanamine?
The canonical SMILES for [3-bromo-5-(furan-2-ylmethylsulfanyl)phenyl]methanamine is NCc1cc(Br)cc(SCc2ccco2)c1.
What is the InChIKey of [3-bromo-5-(furan-2-ylmethylsulfanyl)phenyl]methanamine?
The InChIKey is AREUXGIBXGVSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNOS/c13-10-4-9(7-14)5-12(6-10)16-8-11-2-1-3-15-11/h1-6H,7-8,14H2.
What are the key properties of [3-bromo-5-(furan-2-ylmethylsulfanyl)phenyl]methanamine?
[3-bromo-5-(furan-2-ylmethylsulfanyl)phenyl]methanamine has a molecular weight of 298.20 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-(furan-2-ylmethylsulfanyl)phenyl]methanamine is sourced from PubChem (CID 102818582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).