3-(4-bromophenyl)sulfanylpropan-1-amine;hydrochloride

C9H13BrClNS — CID 13018773

IUPAC3-(4-bromophenyl)sulfanylpropan-1-amine;hydrochloride
SMILESCl.NCCCSc1ccc(Br)cc1
InChIInChI=1S/C9H12BrNS.ClH/c10-8-2-4-9(5-3-8)12-7-1-6-11;/h2-5H,1,6-7,11H2;1H
InChIKeyRHUCLSYANYUYEE-UHFFFAOYSA-N
MW282.63 g/mol
LogP3.31
Rot. Bonds4

About 3-(4-bromophenyl)sulfanylpropan-1-amine;hydrochloride

3-(4-bromophenyl)sulfanylpropan-1-amine;hydrochloride (PubChem CID 13018773) has the molecular formula C9H13BrClNS and a molecular weight of 282.63 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanylpropan-1-amine;hydrochloride
PubChem CID13018773
Molecular FormulaC9H13BrClNS
Molecular Weight282.63 g/mol
Exact Mass280.96
IUPAC Name3-(4-bromophenyl)sulfanylpropan-1-amine;hydrochloride
SMILESCl.NCCCSc1ccc(Br)cc1
InChIInChI=1S/C9H12BrNS.ClH/c10-8-2-4-9(5-3-8)12-7-1-6-11;/h2-5H,1,6-7,11H2;1H
InChIKeyRHUCLSYANYUYEE-UHFFFAOYSA-N
XLogP3.31
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.63
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanylpropan-1-amine;hydrochloride?
The IUPAC name of 3-(4-bromophenyl)sulfanylpropan-1-amine;hydrochloride (CID 13018773) is 3-(4-bromophenyl)sulfanylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-(4-bromophenyl)sulfanylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-(4-bromophenyl)sulfanylpropan-1-amine;hydrochloride is Cl.NCCCSc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)sulfanylpropan-1-amine;hydrochloride?
The InChIKey is RHUCLSYANYUYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNS.ClH/c10-8-2-4-9(5-3-8)12-7-1-6-11;/h2-5H,1,6-7,11H2;1H.
What are the key properties of 3-(4-bromophenyl)sulfanylpropan-1-amine;hydrochloride?
3-(4-bromophenyl)sulfanylpropan-1-amine;hydrochloride has a molecular weight of 282.63 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanylpropan-1-amine;hydrochloride is sourced from PubChem (CID 13018773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).