[2-(5-bromopentylsulfanyl)phenyl] acetate

C13H17BrO2S — CID 10519522

IUPAC[2-(5-bromopentylsulfanyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1SCCCCCBr
InChIInChI=1S/C13H17BrO2S/c1-11(15)16-12-7-3-4-8-13(12)17-10-6-2-5-9-14/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKeyBUYKDHPKUXNGFL-UHFFFAOYSA-N
MW317.25 g/mol
LogP4.27
Rot. Bonds7

About [2-(5-bromopentylsulfanyl)phenyl] acetate

[2-(5-bromopentylsulfanyl)phenyl] acetate (PubChem CID 10519522) has the molecular formula C13H17BrO2S and a molecular weight of 317.25 g/mol. Its IUPAC name is [2-(5-bromopentylsulfanyl)phenyl] acetate.

Molecular Properties

Compound Name[2-(5-bromopentylsulfanyl)phenyl] acetate
PubChem CID10519522
Molecular FormulaC13H17BrO2S
Molecular Weight317.25 g/mol
Exact Mass316.01
IUPAC Name[2-(5-bromopentylsulfanyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1SCCCCCBr
InChIInChI=1S/C13H17BrO2S/c1-11(15)16-12-7-3-4-8-13(12)17-10-6-2-5-9-14/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKeyBUYKDHPKUXNGFL-UHFFFAOYSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(5-bromopentylsulfanyl)phenyl] acetate?
The IUPAC name of [2-(5-bromopentylsulfanyl)phenyl] acetate (CID 10519522) is [2-(5-bromopentylsulfanyl)phenyl] acetate.
What is the SMILES notation for [2-(5-bromopentylsulfanyl)phenyl] acetate?
The canonical SMILES for [2-(5-bromopentylsulfanyl)phenyl] acetate is CC(=O)Oc1ccccc1SCCCCCBr.
What is the InChIKey of [2-(5-bromopentylsulfanyl)phenyl] acetate?
The InChIKey is BUYKDHPKUXNGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2S/c1-11(15)16-12-7-3-4-8-13(12)17-10-6-2-5-9-14/h3-4,7-8H,2,5-6,9-10H2,1H3.
What are the key properties of [2-(5-bromopentylsulfanyl)phenyl] acetate?
[2-(5-bromopentylsulfanyl)phenyl] acetate has a molecular weight of 317.25 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromopentylsulfanyl)phenyl] acetate is sourced from PubChem (CID 10519522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).