3-bromo-N-[(E)-1-methylsulfanyl-2-nitroethenyl]propan-1-amine

C6H11BrN2O2S — CID 12831741

IUPAC3-bromo-N-[(E)-1-methylsulfanyl-2-nitroethenyl]propan-1-amine
SMILESCS/C(=C/[N+](=O)[O-])NCCCBr
InChIInChI=1S/C6H11BrN2O2S/c1-12-6(5-9(10)11)8-4-2-3-7/h5,8H,2-4H2,1H3/b6-5+
InChIKeyFBWNRDBFWMYWGG-AATRIKPKSA-N
MW255.14 g/mol
LogP1.80
Rot. Bonds6

About 3-bromo-N-[(E)-1-methylsulfanyl-2-nitroethenyl]propan-1-amine

3-bromo-N-[(E)-1-methylsulfanyl-2-nitroethenyl]propan-1-amine (PubChem CID 12831741) has the molecular formula C6H11BrN2O2S and a molecular weight of 255.14 g/mol. Its IUPAC name is 3-bromo-N-[(E)-1-methylsulfanyl-2-nitroethenyl]propan-1-amine.

Molecular Properties

Compound Name3-bromo-N-[(E)-1-methylsulfanyl-2-nitroethenyl]propan-1-amine
PubChem CID12831741
Molecular FormulaC6H11BrN2O2S
Molecular Weight255.14 g/mol
Exact Mass253.97
IUPAC Name3-bromo-N-[(E)-1-methylsulfanyl-2-nitroethenyl]propan-1-amine
SMILESCS/C(=C/[N+](=O)[O-])NCCCBr
InChIInChI=1S/C6H11BrN2O2S/c1-12-6(5-9(10)11)8-4-2-3-7/h5,8H,2-4H2,1H3/b6-5+
InChIKeyFBWNRDBFWMYWGG-AATRIKPKSA-N
XLogP1.80
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 3-bromo-N-[(E)-1-methylsulfanyl-2-nitroethenyl]propan-1-amine?
The IUPAC name of 3-bromo-N-[(E)-1-methylsulfanyl-2-nitroethenyl]propan-1-amine (CID 12831741) is 3-bromo-N-[(E)-1-methylsulfanyl-2-nitroethenyl]propan-1-amine.
What is the SMILES notation for 3-bromo-N-[(E)-1-methylsulfanyl-2-nitroethenyl]propan-1-amine?
The canonical SMILES for 3-bromo-N-[(E)-1-methylsulfanyl-2-nitroethenyl]propan-1-amine is CS/C(=C/[N+](=O)[O-])NCCCBr.
What is the InChIKey of 3-bromo-N-[(E)-1-methylsulfanyl-2-nitroethenyl]propan-1-amine?
The InChIKey is FBWNRDBFWMYWGG-AATRIKPKSA-N. The full InChI is InChI=1S/C6H11BrN2O2S/c1-12-6(5-9(10)11)8-4-2-3-7/h5,8H,2-4H2,1H3/b6-5+.
What are the key properties of 3-bromo-N-[(E)-1-methylsulfanyl-2-nitroethenyl]propan-1-amine?
3-bromo-N-[(E)-1-methylsulfanyl-2-nitroethenyl]propan-1-amine has a molecular weight of 255.14 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(E)-1-methylsulfanyl-2-nitroethenyl]propan-1-amine is sourced from PubChem (CID 12831741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).