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

C9H12BrCl2NS — CID 69183094

IUPAC5-bromo-2-(3-chloropropylsulfanyl)aniline;hydrochloride
SMILESCl.Nc1cc(Br)ccc1SCCCCl
InChIInChI=1S/C9H11BrClNS.ClH/c10-7-2-3-9(8(12)6-7)13-5-1-4-11;/h2-3,6H,1,4-5,12H2;1H
InChIKeyLTYWZBYYHHBKBX-UHFFFAOYSA-N
MW317.08 g/mol
LogP4.17
Rot. Bonds4

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

5-bromo-2-(3-chloropropylsulfanyl)aniline;hydrochloride (PubChem CID 69183094) has the molecular formula C9H12BrCl2NS and a molecular weight of 317.08 g/mol. Its IUPAC name is 5-bromo-2-(3-chloropropylsulfanyl)aniline;hydrochloride.

Molecular Properties

Compound Name5-bromo-2-(3-chloropropylsulfanyl)aniline;hydrochloride
PubChem CID69183094
Molecular FormulaC9H12BrCl2NS
Molecular Weight317.08 g/mol
Exact Mass314.93
IUPAC Name5-bromo-2-(3-chloropropylsulfanyl)aniline;hydrochloride
SMILESCl.Nc1cc(Br)ccc1SCCCCl
InChIInChI=1S/C9H11BrClNS.ClH/c10-7-2-3-9(8(12)6-7)13-5-1-4-11;/h2-3,6H,1,4-5,12H2;1H
InChIKeyLTYWZBYYHHBKBX-UHFFFAOYSA-N
XLogP4.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.08
LogP ≤ 54.17
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-chloropropylsulfanyl)aniline;hydrochloride?
The IUPAC name of 5-bromo-2-(3-chloropropylsulfanyl)aniline;hydrochloride (CID 69183094) is 5-bromo-2-(3-chloropropylsulfanyl)aniline;hydrochloride.
What is the SMILES notation for 5-bromo-2-(3-chloropropylsulfanyl)aniline;hydrochloride?
The canonical SMILES for 5-bromo-2-(3-chloropropylsulfanyl)aniline;hydrochloride is Cl.Nc1cc(Br)ccc1SCCCCl.
What is the InChIKey of 5-bromo-2-(3-chloropropylsulfanyl)aniline;hydrochloride?
The InChIKey is LTYWZBYYHHBKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClNS.ClH/c10-7-2-3-9(8(12)6-7)13-5-1-4-11;/h2-3,6H,1,4-5,12H2;1H.
What are the key properties of 5-bromo-2-(3-chloropropylsulfanyl)aniline;hydrochloride?
5-bromo-2-(3-chloropropylsulfanyl)aniline;hydrochloride has a molecular weight of 317.08 g/mol, XLogP of 4.17, 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;hydrochloride is sourced from PubChem (CID 69183094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).