tetradecyl 2-phenylsulfanylacetate

C22H36O2S — CID 531634

IUPACtetradecyl 2-phenylsulfanylacetate
SMILESCCCCCCCCCCCCCCOC(=O)CSc1ccccc1
InChIInChI=1S/C22H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-24-22(23)20-25-21-17-14-13-15-18-21/h13-15,17-18H,2-12,16,19-20H2,1H3
InChIKeyCSISNRHHVYWFNT-UHFFFAOYSA-N
MW364.60 g/mol
LogP7.02
Rot. Bonds16

About tetradecyl 2-phenylsulfanylacetate

tetradecyl 2-phenylsulfanylacetate (PubChem CID 531634) has the molecular formula C22H36O2S and a molecular weight of 364.60 g/mol. Its IUPAC name is tetradecyl 2-phenylsulfanylacetate.

Molecular Properties

Compound Nametetradecyl 2-phenylsulfanylacetate
PubChem CID531634
Molecular FormulaC22H36O2S
Molecular Weight364.60 g/mol
Exact Mass364.24
IUPAC Nametetradecyl 2-phenylsulfanylacetate
SMILESCCCCCCCCCCCCCCOC(=O)CSc1ccccc1
InChIInChI=1S/C22H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-24-22(23)20-25-21-17-14-13-15-18-21/h13-15,17-18H,2-12,16,19-20H2,1H3
InChIKeyCSISNRHHVYWFNT-UHFFFAOYSA-N
XLogP7.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.60
LogP ≤ 57.02
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 tetradecyl 2-phenylsulfanylacetate?
The IUPAC name of tetradecyl 2-phenylsulfanylacetate (CID 531634) is tetradecyl 2-phenylsulfanylacetate.
What is the SMILES notation for tetradecyl 2-phenylsulfanylacetate?
The canonical SMILES for tetradecyl 2-phenylsulfanylacetate is CCCCCCCCCCCCCCOC(=O)CSc1ccccc1.
What is the InChIKey of tetradecyl 2-phenylsulfanylacetate?
The InChIKey is CSISNRHHVYWFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-24-22(23)20-25-21-17-14-13-15-18-21/h13-15,17-18H,2-12,16,19-20H2,1H3.
What are the key properties of tetradecyl 2-phenylsulfanylacetate?
tetradecyl 2-phenylsulfanylacetate has a molecular weight of 364.60 g/mol, XLogP of 7.02, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 2-phenylsulfanylacetate is sourced from PubChem (CID 531634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).