[2-(3-phenylpropylsulfanyl)phenyl] acetate

C17H18O2S — CID 10636972

IUPAC[2-(3-phenylpropylsulfanyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1SCCCc1ccccc1
InChIInChI=1S/C17H18O2S/c1-14(18)19-16-11-5-6-12-17(16)20-13-7-10-15-8-3-2-4-9-15/h2-6,8-9,11-12H,7,10,13H2,1H3
InChIKeyAEONPOKEIUZARX-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.34
Rot. Bonds6

About [2-(3-phenylpropylsulfanyl)phenyl] acetate

[2-(3-phenylpropylsulfanyl)phenyl] acetate (PubChem CID 10636972) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is [2-(3-phenylpropylsulfanyl)phenyl] acetate.

Molecular Properties

Compound Name[2-(3-phenylpropylsulfanyl)phenyl] acetate
PubChem CID10636972
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Name[2-(3-phenylpropylsulfanyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1SCCCc1ccccc1
InChIInChI=1S/C17H18O2S/c1-14(18)19-16-11-5-6-12-17(16)20-13-7-10-15-8-3-2-4-9-15/h2-6,8-9,11-12H,7,10,13H2,1H3
InChIKeyAEONPOKEIUZARX-UHFFFAOYSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-phenylpropylsulfanyl)phenyl] acetate?
The IUPAC name of [2-(3-phenylpropylsulfanyl)phenyl] acetate (CID 10636972) is [2-(3-phenylpropylsulfanyl)phenyl] acetate.
What is the SMILES notation for [2-(3-phenylpropylsulfanyl)phenyl] acetate?
The canonical SMILES for [2-(3-phenylpropylsulfanyl)phenyl] acetate is CC(=O)Oc1ccccc1SCCCc1ccccc1.
What is the InChIKey of [2-(3-phenylpropylsulfanyl)phenyl] acetate?
The InChIKey is AEONPOKEIUZARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S/c1-14(18)19-16-11-5-6-12-17(16)20-13-7-10-15-8-3-2-4-9-15/h2-6,8-9,11-12H,7,10,13H2,1H3.
What are the key properties of [2-(3-phenylpropylsulfanyl)phenyl] acetate?
[2-(3-phenylpropylsulfanyl)phenyl] acetate has a molecular weight of 286.40 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-phenylpropylsulfanyl)phenyl] acetate is sourced from PubChem (CID 10636972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).