5-(2-aminoethylsulfanylmethyl)furan-2-carbaldehyde

C8H11NO2S — CID 137348142

IUPAC5-(2-aminoethylsulfanylmethyl)furan-2-carbaldehyde
SMILESNCCSCc1ccc(C=O)o1
InChIInChI=1S/C8H11NO2S/c9-3-4-12-6-8-2-1-7(5-10)11-8/h1-2,5H,3-4,6,9H2
InChIKeyIXLKFYGLYDVEMS-UHFFFAOYSA-N
MW185.25 g/mol
LogP1.28
Rot. Bonds5

About 5-(2-aminoethylsulfanylmethyl)furan-2-carbaldehyde

5-(2-aminoethylsulfanylmethyl)furan-2-carbaldehyde (PubChem CID 137348142) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is 5-(2-aminoethylsulfanylmethyl)furan-2-carbaldehyde.

Molecular Properties

Compound Name5-(2-aminoethylsulfanylmethyl)furan-2-carbaldehyde
PubChem CID137348142
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name5-(2-aminoethylsulfanylmethyl)furan-2-carbaldehyde
SMILESNCCSCc1ccc(C=O)o1
InChIInChI=1S/C8H11NO2S/c9-3-4-12-6-8-2-1-7(5-10)11-8/h1-2,5H,3-4,6,9H2
InChIKeyIXLKFYGLYDVEMS-UHFFFAOYSA-N
XLogP1.28
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethylsulfanylmethyl)furan-2-carbaldehyde?
The IUPAC name of 5-(2-aminoethylsulfanylmethyl)furan-2-carbaldehyde (CID 137348142) is 5-(2-aminoethylsulfanylmethyl)furan-2-carbaldehyde.
What is the SMILES notation for 5-(2-aminoethylsulfanylmethyl)furan-2-carbaldehyde?
The canonical SMILES for 5-(2-aminoethylsulfanylmethyl)furan-2-carbaldehyde is NCCSCc1ccc(C=O)o1.
What is the InChIKey of 5-(2-aminoethylsulfanylmethyl)furan-2-carbaldehyde?
The InChIKey is IXLKFYGLYDVEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c9-3-4-12-6-8-2-1-7(5-10)11-8/h1-2,5H,3-4,6,9H2.
What are the key properties of 5-(2-aminoethylsulfanylmethyl)furan-2-carbaldehyde?
5-(2-aminoethylsulfanylmethyl)furan-2-carbaldehyde has a molecular weight of 185.25 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethylsulfanylmethyl)furan-2-carbaldehyde is sourced from PubChem (CID 137348142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).