N-[(3-bromofuran-2-yl)methyl]-4-methylsulfanylaniline

C12H12BrNOS — CID 103817834

IUPACN-[(3-bromofuran-2-yl)methyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NCc2occc2Br)cc1
InChIInChI=1S/C12H12BrNOS/c1-16-10-4-2-9(3-5-10)14-8-12-11(13)6-7-15-12/h2-7,14H,8H2,1H3
InChIKeyRTTQAJVEDURIHG-UHFFFAOYSA-N
MW298.21 g/mol
LogP4.38
Rot. Bonds4

About N-[(3-bromofuran-2-yl)methyl]-4-methylsulfanylaniline

N-[(3-bromofuran-2-yl)methyl]-4-methylsulfanylaniline (PubChem CID 103817834) has the molecular formula C12H12BrNOS and a molecular weight of 298.21 g/mol. Its IUPAC name is N-[(3-bromofuran-2-yl)methyl]-4-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(3-bromofuran-2-yl)methyl]-4-methylsulfanylaniline
PubChem CID103817834
Molecular FormulaC12H12BrNOS
Molecular Weight298.21 g/mol
Exact Mass296.98
IUPAC NameN-[(3-bromofuran-2-yl)methyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NCc2occc2Br)cc1
InChIInChI=1S/C12H12BrNOS/c1-16-10-4-2-9(3-5-10)14-8-12-11(13)6-7-15-12/h2-7,14H,8H2,1H3
InChIKeyRTTQAJVEDURIHG-UHFFFAOYSA-N
XLogP4.38
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromofuran-2-yl)methyl]-4-methylsulfanylaniline?
The IUPAC name of N-[(3-bromofuran-2-yl)methyl]-4-methylsulfanylaniline (CID 103817834) is N-[(3-bromofuran-2-yl)methyl]-4-methylsulfanylaniline.
What is the SMILES notation for N-[(3-bromofuran-2-yl)methyl]-4-methylsulfanylaniline?
The canonical SMILES for N-[(3-bromofuran-2-yl)methyl]-4-methylsulfanylaniline is CSc1ccc(NCc2occc2Br)cc1.
What is the InChIKey of N-[(3-bromofuran-2-yl)methyl]-4-methylsulfanylaniline?
The InChIKey is RTTQAJVEDURIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNOS/c1-16-10-4-2-9(3-5-10)14-8-12-11(13)6-7-15-12/h2-7,14H,8H2,1H3.
What are the key properties of N-[(3-bromofuran-2-yl)methyl]-4-methylsulfanylaniline?
N-[(3-bromofuran-2-yl)methyl]-4-methylsulfanylaniline has a molecular weight of 298.21 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromofuran-2-yl)methyl]-4-methylsulfanylaniline is sourced from PubChem (CID 103817834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).