3-(3-bromo-4-fluorophenyl)sulfanylpropan-1-amine

C9H11BrFNS — CID 176573833

IUPAC3-(3-bromo-4-fluorophenyl)sulfanylpropan-1-amine
SMILESNCCCSc1ccc(F)c(Br)c1
InChIInChI=1S/C9H11BrFNS/c10-8-6-7(2-3-9(8)11)13-5-1-4-12/h2-3,6H,1,4-5,12H2
InChIKeyIXPIUUOPAAOAII-UHFFFAOYSA-N
MW264.16 g/mol
LogP3.03
Rot. Bonds4

About 3-(3-bromo-4-fluorophenyl)sulfanylpropan-1-amine

3-(3-bromo-4-fluorophenyl)sulfanylpropan-1-amine (PubChem CID 176573833) has the molecular formula C9H11BrFNS and a molecular weight of 264.16 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)sulfanylpropan-1-amine.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)sulfanylpropan-1-amine
PubChem CID176573833
Molecular FormulaC9H11BrFNS
Molecular Weight264.16 g/mol
Exact Mass262.98
IUPAC Name3-(3-bromo-4-fluorophenyl)sulfanylpropan-1-amine
SMILESNCCCSc1ccc(F)c(Br)c1
InChIInChI=1S/C9H11BrFNS/c10-8-6-7(2-3-9(8)11)13-5-1-4-12/h2-3,6H,1,4-5,12H2
InChIKeyIXPIUUOPAAOAII-UHFFFAOYSA-N
XLogP3.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.16
LogP ≤ 53.03
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-(3-bromo-4-fluorophenyl)sulfanylpropan-1-amine?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)sulfanylpropan-1-amine (CID 176573833) is 3-(3-bromo-4-fluorophenyl)sulfanylpropan-1-amine.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)sulfanylpropan-1-amine?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)sulfanylpropan-1-amine is NCCCSc1ccc(F)c(Br)c1.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)sulfanylpropan-1-amine?
The InChIKey is IXPIUUOPAAOAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrFNS/c10-8-6-7(2-3-9(8)11)13-5-1-4-12/h2-3,6H,1,4-5,12H2.
What are the key properties of 3-(3-bromo-4-fluorophenyl)sulfanylpropan-1-amine?
3-(3-bromo-4-fluorophenyl)sulfanylpropan-1-amine has a molecular weight of 264.16 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)sulfanylpropan-1-amine is sourced from PubChem (CID 176573833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).