octyl 2-phenylsulfanylacetate

C16H24O2S — CID 531629

IUPACoctyl 2-phenylsulfanylacetate
SMILESCCCCCCCCOC(=O)CSc1ccccc1
InChIInChI=1S/C16H24O2S/c1-2-3-4-5-6-10-13-18-16(17)14-19-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3
InChIKeyQGVZNJTVKALZLR-UHFFFAOYSA-N
MW280.43 g/mol
LogP4.68
Rot. Bonds10

About octyl 2-phenylsulfanylacetate

octyl 2-phenylsulfanylacetate (PubChem CID 531629) has the molecular formula C16H24O2S and a molecular weight of 280.43 g/mol. Its IUPAC name is octyl 2-phenylsulfanylacetate.

Molecular Properties

Compound Nameoctyl 2-phenylsulfanylacetate
PubChem CID531629
Molecular FormulaC16H24O2S
Molecular Weight280.43 g/mol
Exact Mass280.15
IUPAC Nameoctyl 2-phenylsulfanylacetate
SMILESCCCCCCCCOC(=O)CSc1ccccc1
InChIInChI=1S/C16H24O2S/c1-2-3-4-5-6-10-13-18-16(17)14-19-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3
InChIKeyQGVZNJTVKALZLR-UHFFFAOYSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 octyl 2-phenylsulfanylacetate?
The IUPAC name of octyl 2-phenylsulfanylacetate (CID 531629) is octyl 2-phenylsulfanylacetate.
What is the SMILES notation for octyl 2-phenylsulfanylacetate?
The canonical SMILES for octyl 2-phenylsulfanylacetate is CCCCCCCCOC(=O)CSc1ccccc1.
What is the InChIKey of octyl 2-phenylsulfanylacetate?
The InChIKey is QGVZNJTVKALZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2S/c1-2-3-4-5-6-10-13-18-16(17)14-19-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3.
What are the key properties of octyl 2-phenylsulfanylacetate?
octyl 2-phenylsulfanylacetate has a molecular weight of 280.43 g/mol, XLogP of 4.68, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-phenylsulfanylacetate is sourced from PubChem (CID 531629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).