(E)-N-(2-bromoethyl)-1-methylsulfanyl-2-nitroethenamine

C5H9BrN2O2S — CID 12831743

IUPAC(E)-N-(2-bromoethyl)-1-methylsulfanyl-2-nitroethenamine
SMILESCS/C(=C/[N+](=O)[O-])NCCBr
InChIInChI=1S/C5H9BrN2O2S/c1-11-5(4-8(9)10)7-3-2-6/h4,7H,2-3H2,1H3/b5-4+
InChIKeyJZCIIXNLRIQFBP-SNAWJCMRSA-N
MW241.11 g/mol
LogP1.41
Rot. Bonds5

About (E)-N-(2-bromoethyl)-1-methylsulfanyl-2-nitroethenamine

(E)-N-(2-bromoethyl)-1-methylsulfanyl-2-nitroethenamine (PubChem CID 12831743) has the molecular formula C5H9BrN2O2S and a molecular weight of 241.11 g/mol. Its IUPAC name is (E)-N-(2-bromoethyl)-1-methylsulfanyl-2-nitroethenamine.

Molecular Properties

Compound Name(E)-N-(2-bromoethyl)-1-methylsulfanyl-2-nitroethenamine
PubChem CID12831743
Molecular FormulaC5H9BrN2O2S
Molecular Weight241.11 g/mol
Exact Mass239.96
IUPAC Name(E)-N-(2-bromoethyl)-1-methylsulfanyl-2-nitroethenamine
SMILESCS/C(=C/[N+](=O)[O-])NCCBr
InChIInChI=1S/C5H9BrN2O2S/c1-11-5(4-8(9)10)7-3-2-6/h4,7H,2-3H2,1H3/b5-4+
InChIKeyJZCIIXNLRIQFBP-SNAWJCMRSA-N
XLogP1.41
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.11
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (E)-N-(2-bromoethyl)-1-methylsulfanyl-2-nitroethenamine?
The IUPAC name of (E)-N-(2-bromoethyl)-1-methylsulfanyl-2-nitroethenamine (CID 12831743) is (E)-N-(2-bromoethyl)-1-methylsulfanyl-2-nitroethenamine.
What is the SMILES notation for (E)-N-(2-bromoethyl)-1-methylsulfanyl-2-nitroethenamine?
The canonical SMILES for (E)-N-(2-bromoethyl)-1-methylsulfanyl-2-nitroethenamine is CS/C(=C/[N+](=O)[O-])NCCBr.
What is the InChIKey of (E)-N-(2-bromoethyl)-1-methylsulfanyl-2-nitroethenamine?
The InChIKey is JZCIIXNLRIQFBP-SNAWJCMRSA-N. The full InChI is InChI=1S/C5H9BrN2O2S/c1-11-5(4-8(9)10)7-3-2-6/h4,7H,2-3H2,1H3/b5-4+.
What are the key properties of (E)-N-(2-bromoethyl)-1-methylsulfanyl-2-nitroethenamine?
(E)-N-(2-bromoethyl)-1-methylsulfanyl-2-nitroethenamine has a molecular weight of 241.11 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-bromoethyl)-1-methylsulfanyl-2-nitroethenamine is sourced from PubChem (CID 12831743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).