octadecyl 2-phenylsulfanylacetate

C26H44O2S — CID 531637

IUPACoctadecyl 2-phenylsulfanylacetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CSc1ccccc1
InChIInChI=1S/C26H44O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-26(27)24-29-25-21-18-17-19-22-25/h17-19,21-22H,2-16,20,23-24H2,1H3
InChIKeyLLEQKQGEZSVVFL-UHFFFAOYSA-N
MW420.70 g/mol
LogP8.58
Rot. Bonds20

About octadecyl 2-phenylsulfanylacetate

octadecyl 2-phenylsulfanylacetate (PubChem CID 531637) has the molecular formula C26H44O2S and a molecular weight of 420.70 g/mol. Its IUPAC name is octadecyl 2-phenylsulfanylacetate.

Molecular Properties

Compound Nameoctadecyl 2-phenylsulfanylacetate
PubChem CID531637
Molecular FormulaC26H44O2S
Molecular Weight420.70 g/mol
Exact Mass420.31
IUPAC Nameoctadecyl 2-phenylsulfanylacetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CSc1ccccc1
InChIInChI=1S/C26H44O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-26(27)24-29-25-21-18-17-19-22-25/h17-19,21-22H,2-16,20,23-24H2,1H3
InChIKeyLLEQKQGEZSVVFL-UHFFFAOYSA-N
XLogP8.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.70
LogP ≤ 58.58
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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Related Compounds

17277-58-6
CID 123375
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Ethyl Fluoro(phenylthio)acetate
CID 11148583
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
Methyl-4-(phenylthio)butanoate
CID 12718409
Butyric acid, 3-(phenylthio)-, methyl ester
CID 10750953
(Phenylthio)acetic acid, cyclohexyl ester
CID 533051
(Phenylthio)acetic acid, propyl ester
CID 177292
2-Octoxyethylsulfonylbenzene
CID 44377556
Acetic acid, bis(phenylthio)-, ethyl ester
CID 11483537
Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-phenylsulfanylacetate?
The IUPAC name of octadecyl 2-phenylsulfanylacetate (CID 531637) is octadecyl 2-phenylsulfanylacetate.
What is the SMILES notation for octadecyl 2-phenylsulfanylacetate?
The canonical SMILES for octadecyl 2-phenylsulfanylacetate is CCCCCCCCCCCCCCCCCCOC(=O)CSc1ccccc1.
What is the InChIKey of octadecyl 2-phenylsulfanylacetate?
The InChIKey is LLEQKQGEZSVVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-26(27)24-29-25-21-18-17-19-22-25/h17-19,21-22H,2-16,20,23-24H2,1H3.
What are the key properties of octadecyl 2-phenylsulfanylacetate?
octadecyl 2-phenylsulfanylacetate has a molecular weight of 420.70 g/mol, XLogP of 8.58, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-phenylsulfanylacetate is sourced from PubChem (CID 531637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).