2-(2-nitro-1-phenylethyl)sulfanylethanamine

C10H14N2O2S — CID 3008554

IUPAC2-(2-nitro-1-phenylethyl)sulfanylethanamine
SMILESNCCSC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C10H14N2O2S/c11-6-7-15-10(8-12(13)14)9-4-2-1-3-5-9/h1-5,10H,6-8,11H2
InChIKeyQNEWBHJXTWACSD-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.70
Rot. Bonds6

About 2-(2-nitro-1-phenylethyl)sulfanylethanamine

2-(2-nitro-1-phenylethyl)sulfanylethanamine (PubChem CID 3008554) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-(2-nitro-1-phenylethyl)sulfanylethanamine.

Molecular Properties

Compound Name2-(2-nitro-1-phenylethyl)sulfanylethanamine
PubChem CID3008554
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name2-(2-nitro-1-phenylethyl)sulfanylethanamine
SMILESNCCSC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C10H14N2O2S/c11-6-7-15-10(8-12(13)14)9-4-2-1-3-5-9/h1-5,10H,6-8,11H2
InChIKeyQNEWBHJXTWACSD-UHFFFAOYSA-N
XLogP1.70
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-nitro-1-phenylethyl)sulfanylethanamine?
The IUPAC name of 2-(2-nitro-1-phenylethyl)sulfanylethanamine (CID 3008554) is 2-(2-nitro-1-phenylethyl)sulfanylethanamine.
What is the SMILES notation for 2-(2-nitro-1-phenylethyl)sulfanylethanamine?
The canonical SMILES for 2-(2-nitro-1-phenylethyl)sulfanylethanamine is NCCSC(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-(2-nitro-1-phenylethyl)sulfanylethanamine?
The InChIKey is QNEWBHJXTWACSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c11-6-7-15-10(8-12(13)14)9-4-2-1-3-5-9/h1-5,10H,6-8,11H2.
What are the key properties of 2-(2-nitro-1-phenylethyl)sulfanylethanamine?
2-(2-nitro-1-phenylethyl)sulfanylethanamine has a molecular weight of 226.30 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitro-1-phenylethyl)sulfanylethanamine is sourced from PubChem (CID 3008554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).