2-benzylsulfonylethanamine

C9H13NO2S — CID 24700407

IUPAC2-benzylsulfonylethanamine
SMILESNCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C9H13NO2S/c10-6-7-13(11,12)8-9-4-2-1-3-5-9/h1-5H,6-8,10H2
InChIKeyHFXOJXCIDOLORW-UHFFFAOYSA-N
MW199.28 g/mol
LogP0.56
Rot. Bonds4

About 2-benzylsulfonylethanamine

2-benzylsulfonylethanamine (PubChem CID 24700407) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 2-benzylsulfonylethanamine.

Molecular Properties

Compound Name2-benzylsulfonylethanamine
PubChem CID24700407
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name2-benzylsulfonylethanamine
SMILESNCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C9H13NO2S/c10-6-7-13(11,12)8-9-4-2-1-3-5-9/h1-5H,6-8,10H2
InChIKeyHFXOJXCIDOLORW-UHFFFAOYSA-N
XLogP0.56
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonylethanamine?
The IUPAC name of 2-benzylsulfonylethanamine (CID 24700407) is 2-benzylsulfonylethanamine.
What is the SMILES notation for 2-benzylsulfonylethanamine?
The canonical SMILES for 2-benzylsulfonylethanamine is NCCS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-benzylsulfonylethanamine?
The InChIKey is HFXOJXCIDOLORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c10-6-7-13(11,12)8-9-4-2-1-3-5-9/h1-5H,6-8,10H2.
What are the key properties of 2-benzylsulfonylethanamine?
2-benzylsulfonylethanamine has a molecular weight of 199.28 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonylethanamine is sourced from PubChem (CID 24700407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).