N-[(3-methylfuran-2-yl)methyl]-2-methylsulfonylethanamine

C9H15NO3S — CID 115652921

IUPACN-[(3-methylfuran-2-yl)methyl]-2-methylsulfonylethanamine
SMILESCc1ccoc1CNCCS(C)(=O)=O
InChIInChI=1S/C9H15NO3S/c1-8-3-5-13-9(8)7-10-4-6-14(2,11)12/h3,5,10H,4,6-7H2,1-2H3
InChIKeyBIXUBTCADZYBDB-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.72
Rot. Bonds5

About N-[(3-methylfuran-2-yl)methyl]-2-methylsulfonylethanamine

N-[(3-methylfuran-2-yl)methyl]-2-methylsulfonylethanamine (PubChem CID 115652921) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is N-[(3-methylfuran-2-yl)methyl]-2-methylsulfonylethanamine.

Molecular Properties

Compound NameN-[(3-methylfuran-2-yl)methyl]-2-methylsulfonylethanamine
PubChem CID115652921
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC NameN-[(3-methylfuran-2-yl)methyl]-2-methylsulfonylethanamine
SMILESCc1ccoc1CNCCS(C)(=O)=O
InChIInChI=1S/C9H15NO3S/c1-8-3-5-13-9(8)7-10-4-6-14(2,11)12/h3,5,10H,4,6-7H2,1-2H3
InChIKeyBIXUBTCADZYBDB-UHFFFAOYSA-N
XLogP0.72
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[(3-methylfuran-2-yl)methyl]-2-methylsulfonylethanamine?
The IUPAC name of N-[(3-methylfuran-2-yl)methyl]-2-methylsulfonylethanamine (CID 115652921) is N-[(3-methylfuran-2-yl)methyl]-2-methylsulfonylethanamine.
What is the SMILES notation for N-[(3-methylfuran-2-yl)methyl]-2-methylsulfonylethanamine?
The canonical SMILES for N-[(3-methylfuran-2-yl)methyl]-2-methylsulfonylethanamine is Cc1ccoc1CNCCS(C)(=O)=O.
What is the InChIKey of N-[(3-methylfuran-2-yl)methyl]-2-methylsulfonylethanamine?
The InChIKey is BIXUBTCADZYBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-8-3-5-13-9(8)7-10-4-6-14(2,11)12/h3,5,10H,4,6-7H2,1-2H3.
What are the key properties of N-[(3-methylfuran-2-yl)methyl]-2-methylsulfonylethanamine?
N-[(3-methylfuran-2-yl)methyl]-2-methylsulfonylethanamine has a molecular weight of 217.29 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylfuran-2-yl)methyl]-2-methylsulfonylethanamine is sourced from PubChem (CID 115652921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).