2-[1-(4-bromophenyl)-2-nitroethyl]sulfanylethanamine

C10H13BrN2O2S — CID 3008575

IUPAC2-[1-(4-bromophenyl)-2-nitroethyl]sulfanylethanamine
SMILESNCCSC(C[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C10H13BrN2O2S/c11-9-3-1-8(2-4-9)10(7-13(14)15)16-6-5-12/h1-4,10H,5-7,12H2
InChIKeyGDVGJTDFBJEQBZ-UHFFFAOYSA-N
MW305.20 g/mol
LogP2.46
Rot. Bonds6

About 2-[1-(4-bromophenyl)-2-nitroethyl]sulfanylethanamine

2-[1-(4-bromophenyl)-2-nitroethyl]sulfanylethanamine (PubChem CID 3008575) has the molecular formula C10H13BrN2O2S and a molecular weight of 305.20 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-2-nitroethyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-2-nitroethyl]sulfanylethanamine
PubChem CID3008575
Molecular FormulaC10H13BrN2O2S
Molecular Weight305.20 g/mol
Exact Mass303.99
IUPAC Name2-[1-(4-bromophenyl)-2-nitroethyl]sulfanylethanamine
SMILESNCCSC(C[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C10H13BrN2O2S/c11-9-3-1-8(2-4-9)10(7-13(14)15)16-6-5-12/h1-4,10H,5-7,12H2
InChIKeyGDVGJTDFBJEQBZ-UHFFFAOYSA-N
XLogP2.46
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 52.46
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-bromophenyl)-2-nitroethyl]sulfanylethanamine?
The IUPAC name of 2-[1-(4-bromophenyl)-2-nitroethyl]sulfanylethanamine (CID 3008575) is 2-[1-(4-bromophenyl)-2-nitroethyl]sulfanylethanamine.
What is the SMILES notation for 2-[1-(4-bromophenyl)-2-nitroethyl]sulfanylethanamine?
The canonical SMILES for 2-[1-(4-bromophenyl)-2-nitroethyl]sulfanylethanamine is NCCSC(C[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of 2-[1-(4-bromophenyl)-2-nitroethyl]sulfanylethanamine?
The InChIKey is GDVGJTDFBJEQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2S/c11-9-3-1-8(2-4-9)10(7-13(14)15)16-6-5-12/h1-4,10H,5-7,12H2.
What are the key properties of 2-[1-(4-bromophenyl)-2-nitroethyl]sulfanylethanamine?
2-[1-(4-bromophenyl)-2-nitroethyl]sulfanylethanamine has a molecular weight of 305.20 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)-2-nitroethyl]sulfanylethanamine is sourced from PubChem (CID 3008575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).