4-[(5-bromofuran-2-yl)methylsulfanyl]butan-2-amine

C9H14BrNOS — CID 66233049

IUPAC4-[(5-bromofuran-2-yl)methylsulfanyl]butan-2-amine
SMILESCC(N)CCSCc1ccc(Br)o1
InChIInChI=1S/C9H14BrNOS/c1-7(11)4-5-13-6-8-2-3-9(10)12-8/h2-3,7H,4-6,11H2,1H3
InChIKeyGNGNJGLOTALELW-UHFFFAOYSA-N
MW264.19 g/mol
LogP3.01
Rot. Bonds5

About 4-[(5-bromofuran-2-yl)methylsulfanyl]butan-2-amine

4-[(5-bromofuran-2-yl)methylsulfanyl]butan-2-amine (PubChem CID 66233049) has the molecular formula C9H14BrNOS and a molecular weight of 264.19 g/mol. Its IUPAC name is 4-[(5-bromofuran-2-yl)methylsulfanyl]butan-2-amine.

Molecular Properties

Compound Name4-[(5-bromofuran-2-yl)methylsulfanyl]butan-2-amine
PubChem CID66233049
Molecular FormulaC9H14BrNOS
Molecular Weight264.19 g/mol
Exact Mass263.00
IUPAC Name4-[(5-bromofuran-2-yl)methylsulfanyl]butan-2-amine
SMILESCC(N)CCSCc1ccc(Br)o1
InChIInChI=1S/C9H14BrNOS/c1-7(11)4-5-13-6-8-2-3-9(10)12-8/h2-3,7H,4-6,11H2,1H3
InChIKeyGNGNJGLOTALELW-UHFFFAOYSA-N
XLogP3.01
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.19
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromofuran-2-yl)methylsulfanyl]butan-2-amine?
The IUPAC name of 4-[(5-bromofuran-2-yl)methylsulfanyl]butan-2-amine (CID 66233049) is 4-[(5-bromofuran-2-yl)methylsulfanyl]butan-2-amine.
What is the SMILES notation for 4-[(5-bromofuran-2-yl)methylsulfanyl]butan-2-amine?
The canonical SMILES for 4-[(5-bromofuran-2-yl)methylsulfanyl]butan-2-amine is CC(N)CCSCc1ccc(Br)o1.
What is the InChIKey of 4-[(5-bromofuran-2-yl)methylsulfanyl]butan-2-amine?
The InChIKey is GNGNJGLOTALELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNOS/c1-7(11)4-5-13-6-8-2-3-9(10)12-8/h2-3,7H,4-6,11H2,1H3.
What are the key properties of 4-[(5-bromofuran-2-yl)methylsulfanyl]butan-2-amine?
4-[(5-bromofuran-2-yl)methylsulfanyl]butan-2-amine has a molecular weight of 264.19 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromofuran-2-yl)methylsulfanyl]butan-2-amine is sourced from PubChem (CID 66233049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).