4-bromoaniline;N-methylmethanesulfinamide

C8H13BrN2OS — CID 145017292

IUPAC4-bromoaniline;N-methylmethanesulfinamide
SMILESCNS(C)=O.Nc1ccc(Br)cc1
InChIInChI=1S/C6H6BrN.C2H7NOS/c7-5-1-3-6(8)4-2-5;1-3-5(2)4/h1-4H,8H2;3H,1-2H3
InChIKeyRVUJEICQMGTWJE-UHFFFAOYSA-N
MW265.18 g/mol
LogP1.53
Rot. Bonds1

About 4-bromoaniline;N-methylmethanesulfinamide

4-bromoaniline;N-methylmethanesulfinamide (PubChem CID 145017292) has the molecular formula C8H13BrN2OS and a molecular weight of 265.18 g/mol. Its IUPAC name is 4-bromoaniline;N-methylmethanesulfinamide.

Molecular Properties

Compound Name4-bromoaniline;N-methylmethanesulfinamide
PubChem CID145017292
Molecular FormulaC8H13BrN2OS
Molecular Weight265.18 g/mol
Exact Mass263.99
IUPAC Name4-bromoaniline;N-methylmethanesulfinamide
SMILESCNS(C)=O.Nc1ccc(Br)cc1
InChIInChI=1S/C6H6BrN.C2H7NOS/c7-5-1-3-6(8)4-2-5;1-3-5(2)4/h1-4H,8H2;3H,1-2H3
InChIKeyRVUJEICQMGTWJE-UHFFFAOYSA-N
XLogP1.53
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.18
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 158922912
4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate
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4-amino-N-propylbenzenesulfinamide
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Frequently Asked Questions

What is the IUPAC name of 4-bromoaniline;N-methylmethanesulfinamide?
The IUPAC name of 4-bromoaniline;N-methylmethanesulfinamide (CID 145017292) is 4-bromoaniline;N-methylmethanesulfinamide.
What is the SMILES notation for 4-bromoaniline;N-methylmethanesulfinamide?
The canonical SMILES for 4-bromoaniline;N-methylmethanesulfinamide is CNS(C)=O.Nc1ccc(Br)cc1.
What is the InChIKey of 4-bromoaniline;N-methylmethanesulfinamide?
The InChIKey is RVUJEICQMGTWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN.C2H7NOS/c7-5-1-3-6(8)4-2-5;1-3-5(2)4/h1-4H,8H2;3H,1-2H3.
What are the key properties of 4-bromoaniline;N-methylmethanesulfinamide?
4-bromoaniline;N-methylmethanesulfinamide has a molecular weight of 265.18 g/mol, XLogP of 1.53, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromoaniline;N-methylmethanesulfinamide is sourced from PubChem (CID 145017292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).