(4-bromothiophen-2-yl)methyl-[2-(furan-2-yl)ethyl]azanium

C11H13BrNOS+ — CID 9115209

IUPAC(4-bromothiophen-2-yl)methyl-[2-(furan-2-yl)ethyl]azanium
SMILESBrc1csc(C[NH2+]CCc2ccco2)c1
InChIInChI=1S/C11H12BrNOS/c12-9-6-11(15-8-9)7-13-4-3-10-2-1-5-14-10/h1-2,5-6,8,13H,3-4,7H2/p+1
InChIKeyVGTNLJVAEHKSAH-UHFFFAOYSA-O
MW287.20 g/mol
LogP2.41
Rot. Bonds5

About (4-bromothiophen-2-yl)methyl-[2-(furan-2-yl)ethyl]azanium

(4-bromothiophen-2-yl)methyl-[2-(furan-2-yl)ethyl]azanium (PubChem CID 9115209) has the molecular formula C11H13BrNOS+ and a molecular weight of 287.20 g/mol. Its IUPAC name is (4-bromothiophen-2-yl)methyl-[2-(furan-2-yl)ethyl]azanium.

Molecular Properties

Compound Name(4-bromothiophen-2-yl)methyl-[2-(furan-2-yl)ethyl]azanium
PubChem CID9115209
Molecular FormulaC11H13BrNOS+
Molecular Weight287.20 g/mol
Exact Mass285.99
IUPAC Name(4-bromothiophen-2-yl)methyl-[2-(furan-2-yl)ethyl]azanium
SMILESBrc1csc(C[NH2+]CCc2ccco2)c1
InChIInChI=1S/C11H12BrNOS/c12-9-6-11(15-8-9)7-13-4-3-10-2-1-5-14-10/h1-2,5-6,8,13H,3-4,7H2/p+1
InChIKeyVGTNLJVAEHKSAH-UHFFFAOYSA-O
XLogP2.41
TPSA29.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-bromothiophen-2-yl)methyl-[2-(furan-2-yl)ethyl]azanium?
The IUPAC name of (4-bromothiophen-2-yl)methyl-[2-(furan-2-yl)ethyl]azanium (CID 9115209) is (4-bromothiophen-2-yl)methyl-[2-(furan-2-yl)ethyl]azanium.
What is the SMILES notation for (4-bromothiophen-2-yl)methyl-[2-(furan-2-yl)ethyl]azanium?
The canonical SMILES for (4-bromothiophen-2-yl)methyl-[2-(furan-2-yl)ethyl]azanium is Brc1csc(C[NH2+]CCc2ccco2)c1.
What is the InChIKey of (4-bromothiophen-2-yl)methyl-[2-(furan-2-yl)ethyl]azanium?
The InChIKey is VGTNLJVAEHKSAH-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12BrNOS/c12-9-6-11(15-8-9)7-13-4-3-10-2-1-5-14-10/h1-2,5-6,8,13H,3-4,7H2/p+1.
What are the key properties of (4-bromothiophen-2-yl)methyl-[2-(furan-2-yl)ethyl]azanium?
(4-bromothiophen-2-yl)methyl-[2-(furan-2-yl)ethyl]azanium has a molecular weight of 287.20 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromothiophen-2-yl)methyl-[2-(furan-2-yl)ethyl]azanium is sourced from PubChem (CID 9115209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).