2-[1-(4-chlorophenyl)-2-nitropropyl]sulfanylethanamine

C11H15ClN2O2S — CID 3008566

IUPAC2-[1-(4-chlorophenyl)-2-nitropropyl]sulfanylethanamine
SMILESCC(C(SCCN)c1ccc(Cl)cc1)[N+](=O)[O-]
InChIInChI=1S/C11H15ClN2O2S/c1-8(14(15)16)11(17-7-6-13)9-2-4-10(12)5-3-9/h2-5,8,11H,6-7,13H2,1H3
InChIKeyTYQJBUUGIGPYLJ-UHFFFAOYSA-N
MW274.77 g/mol
LogP2.74
Rot. Bonds6

About 2-[1-(4-chlorophenyl)-2-nitropropyl]sulfanylethanamine

2-[1-(4-chlorophenyl)-2-nitropropyl]sulfanylethanamine (PubChem CID 3008566) has the molecular formula C11H15ClN2O2S and a molecular weight of 274.77 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-2-nitropropyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-2-nitropropyl]sulfanylethanamine
PubChem CID3008566
Molecular FormulaC11H15ClN2O2S
Molecular Weight274.77 g/mol
Exact Mass274.05
IUPAC Name2-[1-(4-chlorophenyl)-2-nitropropyl]sulfanylethanamine
SMILESCC(C(SCCN)c1ccc(Cl)cc1)[N+](=O)[O-]
InChIInChI=1S/C11H15ClN2O2S/c1-8(14(15)16)11(17-7-6-13)9-2-4-10(12)5-3-9/h2-5,8,11H,6-7,13H2,1H3
InChIKeyTYQJBUUGIGPYLJ-UHFFFAOYSA-N
XLogP2.74
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 52.74
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-[1-(4-chlorophenyl)-2-nitropropyl]sulfanylethanamine?
The IUPAC name of 2-[1-(4-chlorophenyl)-2-nitropropyl]sulfanylethanamine (CID 3008566) is 2-[1-(4-chlorophenyl)-2-nitropropyl]sulfanylethanamine.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-2-nitropropyl]sulfanylethanamine?
The canonical SMILES for 2-[1-(4-chlorophenyl)-2-nitropropyl]sulfanylethanamine is CC(C(SCCN)c1ccc(Cl)cc1)[N+](=O)[O-].
What is the InChIKey of 2-[1-(4-chlorophenyl)-2-nitropropyl]sulfanylethanamine?
The InChIKey is TYQJBUUGIGPYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2S/c1-8(14(15)16)11(17-7-6-13)9-2-4-10(12)5-3-9/h2-5,8,11H,6-7,13H2,1H3.
What are the key properties of 2-[1-(4-chlorophenyl)-2-nitropropyl]sulfanylethanamine?
2-[1-(4-chlorophenyl)-2-nitropropyl]sulfanylethanamine has a molecular weight of 274.77 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-2-nitropropyl]sulfanylethanamine is sourced from PubChem (CID 3008566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).