3-bromopropylsulfanylbenzene

C9H11BrS — CID 7061847

IUPAC3-bromopropylsulfanylbenzene
SMILESBrCCCSc1ccccc1
InChIInChI=1S/C9H11BrS/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyQKGLUZCZUKTKCC-UHFFFAOYSA-N
MW231.16 g/mol
LogP3.56
Rot. Bonds4

About 3-bromopropylsulfanylbenzene

3-bromopropylsulfanylbenzene (PubChem CID 7061847) has the molecular formula C9H11BrS and a molecular weight of 231.16 g/mol. Its IUPAC name is 3-bromopropylsulfanylbenzene.

Molecular Properties

Compound Name3-bromopropylsulfanylbenzene
PubChem CID7061847
Molecular FormulaC9H11BrS
Molecular Weight231.16 g/mol
Exact Mass229.98
IUPAC Name3-bromopropylsulfanylbenzene
SMILESBrCCCSc1ccccc1
InChIInChI=1S/C9H11BrS/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyQKGLUZCZUKTKCC-UHFFFAOYSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.16
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromopropylsulfanylbenzene?
The IUPAC name of 3-bromopropylsulfanylbenzene (CID 7061847) is 3-bromopropylsulfanylbenzene.
What is the SMILES notation for 3-bromopropylsulfanylbenzene?
The canonical SMILES for 3-bromopropylsulfanylbenzene is BrCCCSc1ccccc1.
What is the InChIKey of 3-bromopropylsulfanylbenzene?
The InChIKey is QKGLUZCZUKTKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrS/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2.
What are the key properties of 3-bromopropylsulfanylbenzene?
3-bromopropylsulfanylbenzene has a molecular weight of 231.16 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropylsulfanylbenzene is sourced from PubChem (CID 7061847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).