4-[(2-bromo-4-nitrophenyl)methyl]-N-methylthiolan-3-amine

C12H15BrN2O2S — CID 83196191

IUPAC4-[(2-bromo-4-nitrophenyl)methyl]-N-methylthiolan-3-amine
SMILESCNC1CSCC1Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H15BrN2O2S/c1-14-12-7-18-6-9(12)4-8-2-3-10(15(16)17)5-11(8)13/h2-3,5,9,12,14H,4,6-7H2,1H3
InChIKeyMBLOXXJEMKMWJF-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.85
Rot. Bonds4

About 4-[(2-bromo-4-nitrophenyl)methyl]-N-methylthiolan-3-amine

4-[(2-bromo-4-nitrophenyl)methyl]-N-methylthiolan-3-amine (PubChem CID 83196191) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 4-[(2-bromo-4-nitrophenyl)methyl]-N-methylthiolan-3-amine.

Molecular Properties

Compound Name4-[(2-bromo-4-nitrophenyl)methyl]-N-methylthiolan-3-amine
PubChem CID83196191
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Name4-[(2-bromo-4-nitrophenyl)methyl]-N-methylthiolan-3-amine
SMILESCNC1CSCC1Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H15BrN2O2S/c1-14-12-7-18-6-9(12)4-8-2-3-10(15(16)17)5-11(8)13/h2-3,5,9,12,14H,4,6-7H2,1H3
InChIKeyMBLOXXJEMKMWJF-UHFFFAOYSA-N
XLogP2.85
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.85
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 4-[(2-bromo-4-nitrophenyl)methyl]-N-methylthiolan-3-amine?
The IUPAC name of 4-[(2-bromo-4-nitrophenyl)methyl]-N-methylthiolan-3-amine (CID 83196191) is 4-[(2-bromo-4-nitrophenyl)methyl]-N-methylthiolan-3-amine.
What is the SMILES notation for 4-[(2-bromo-4-nitrophenyl)methyl]-N-methylthiolan-3-amine?
The canonical SMILES for 4-[(2-bromo-4-nitrophenyl)methyl]-N-methylthiolan-3-amine is CNC1CSCC1Cc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 4-[(2-bromo-4-nitrophenyl)methyl]-N-methylthiolan-3-amine?
The InChIKey is MBLOXXJEMKMWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c1-14-12-7-18-6-9(12)4-8-2-3-10(15(16)17)5-11(8)13/h2-3,5,9,12,14H,4,6-7H2,1H3.
What are the key properties of 4-[(2-bromo-4-nitrophenyl)methyl]-N-methylthiolan-3-amine?
4-[(2-bromo-4-nitrophenyl)methyl]-N-methylthiolan-3-amine has a molecular weight of 331.24 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-nitrophenyl)methyl]-N-methylthiolan-3-amine is sourced from PubChem (CID 83196191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).