5-bromo-2-(3-chloropropylsulfanyl)aniline

C9H11BrClNS — CID 22735760

IUPAC5-bromo-2-(3-chloropropylsulfanyl)aniline
SMILESNc1cc(Br)ccc1SCCCCl
InChIInChI=1S/C9H11BrClNS/c10-7-2-3-9(8(12)6-7)13-5-1-4-11/h2-3,6H,1,4-5,12H2
InChIKeyWVXLDUZHEOZXBR-UHFFFAOYSA-N
MW280.62 g/mol
LogP3.75
Rot. Bonds4

About 5-bromo-2-(3-chloropropylsulfanyl)aniline

5-bromo-2-(3-chloropropylsulfanyl)aniline (PubChem CID 22735760) has the molecular formula C9H11BrClNS and a molecular weight of 280.62 g/mol. Its IUPAC name is 5-bromo-2-(3-chloropropylsulfanyl)aniline.

Molecular Properties

Compound Name5-bromo-2-(3-chloropropylsulfanyl)aniline
PubChem CID22735760
Molecular FormulaC9H11BrClNS
Molecular Weight280.62 g/mol
Exact Mass278.95
IUPAC Name5-bromo-2-(3-chloropropylsulfanyl)aniline
SMILESNc1cc(Br)ccc1SCCCCl
InChIInChI=1S/C9H11BrClNS/c10-7-2-3-9(8(12)6-7)13-5-1-4-11/h2-3,6H,1,4-5,12H2
InChIKeyWVXLDUZHEOZXBR-UHFFFAOYSA-N
XLogP3.75
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.62
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(3-chloropropylsulfanyl)aniline;hydrochloride
CID 69183094
5-bromo-2-decylsulfanylaniline
CID 55222801
5-bromo-2-octylsulfanylaniline
CID 43306029
[5-bromo-2-(3-chloropropylsulfanyl)phenyl]hydrazine;hydrochloride
CID 22735657
5-(2-amino-4-bromophenyl)sulfanylpentanoic acid
CID 61317426
5-bromo-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline
CID 54961067
2-(3-chloropropylsulfanyl)aniline;hydrochloride
CID 142778993
5-bromo-2-(3-methylbut-3-enylsulfanyl)aniline
CID 114472724
5-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]aniline
CID 43305986
5-bromo-2-(methoxymethylsulfanyl)aniline
CID 65364514
5-bromo-2-prop-2-ynylsulfanylaniline
CID 43306186
5-bromo-2-[(5-bromofuran-2-yl)methylsulfanyl]aniline
CID 43306013

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-chloropropylsulfanyl)aniline?
The IUPAC name of 5-bromo-2-(3-chloropropylsulfanyl)aniline (CID 22735760) is 5-bromo-2-(3-chloropropylsulfanyl)aniline.
What is the SMILES notation for 5-bromo-2-(3-chloropropylsulfanyl)aniline?
The canonical SMILES for 5-bromo-2-(3-chloropropylsulfanyl)aniline is Nc1cc(Br)ccc1SCCCCl.
What is the InChIKey of 5-bromo-2-(3-chloropropylsulfanyl)aniline?
The InChIKey is WVXLDUZHEOZXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClNS/c10-7-2-3-9(8(12)6-7)13-5-1-4-11/h2-3,6H,1,4-5,12H2.
What are the key properties of 5-bromo-2-(3-chloropropylsulfanyl)aniline?
5-bromo-2-(3-chloropropylsulfanyl)aniline has a molecular weight of 280.62 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-chloropropylsulfanyl)aniline is sourced from PubChem (CID 22735760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).