5-bromo-2-(2,3-dichloroprop-2-enylsulfanyl)aniline

C9H8BrCl2NS — CID 79172954

IUPAC5-bromo-2-(2,3-dichloroprop-2-enylsulfanyl)aniline
SMILESNc1cc(Br)ccc1SCC(Cl)=CCl
InChIInChI=1S/C9H8BrCl2NS/c10-6-1-2-9(8(13)3-6)14-5-7(12)4-11/h1-4H,5,13H2
InChIKeyFMQMFIKRIWGCMY-UHFFFAOYSA-N
MW313.05 g/mol
LogP4.44
Rot. Bonds3

About 5-bromo-2-(2,3-dichloroprop-2-enylsulfanyl)aniline

5-bromo-2-(2,3-dichloroprop-2-enylsulfanyl)aniline (PubChem CID 79172954) has the molecular formula C9H8BrCl2NS and a molecular weight of 313.05 g/mol. Its IUPAC name is 5-bromo-2-(2,3-dichloroprop-2-enylsulfanyl)aniline.

Molecular Properties

Compound Name5-bromo-2-(2,3-dichloroprop-2-enylsulfanyl)aniline
PubChem CID79172954
Molecular FormulaC9H8BrCl2NS
Molecular Weight313.05 g/mol
Exact Mass310.89
IUPAC Name5-bromo-2-(2,3-dichloroprop-2-enylsulfanyl)aniline
SMILESNc1cc(Br)ccc1SCC(Cl)=CCl
InChIInChI=1S/C9H8BrCl2NS/c10-6-1-2-9(8(13)3-6)14-5-7(12)4-11/h1-4H,5,13H2
InChIKeyFMQMFIKRIWGCMY-UHFFFAOYSA-N
XLogP4.44
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.05
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,3-dichloroprop-2-enylsulfanyl)aniline?
The IUPAC name of 5-bromo-2-(2,3-dichloroprop-2-enylsulfanyl)aniline (CID 79172954) is 5-bromo-2-(2,3-dichloroprop-2-enylsulfanyl)aniline.
What is the SMILES notation for 5-bromo-2-(2,3-dichloroprop-2-enylsulfanyl)aniline?
The canonical SMILES for 5-bromo-2-(2,3-dichloroprop-2-enylsulfanyl)aniline is Nc1cc(Br)ccc1SCC(Cl)=CCl.
What is the InChIKey of 5-bromo-2-(2,3-dichloroprop-2-enylsulfanyl)aniline?
The InChIKey is FMQMFIKRIWGCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrCl2NS/c10-6-1-2-9(8(13)3-6)14-5-7(12)4-11/h1-4H,5,13H2.
What are the key properties of 5-bromo-2-(2,3-dichloroprop-2-enylsulfanyl)aniline?
5-bromo-2-(2,3-dichloroprop-2-enylsulfanyl)aniline has a molecular weight of 313.05 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,3-dichloroprop-2-enylsulfanyl)aniline is sourced from PubChem (CID 79172954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).