decyl 2-phenylsulfanylacetate

C18H28O2S — CID 531630

IUPACdecyl 2-phenylsulfanylacetate
SMILESCCCCCCCCCCOC(=O)CSc1ccccc1
InChIInChI=1S/C18H28O2S/c1-2-3-4-5-6-7-8-12-15-20-18(19)16-21-17-13-10-9-11-14-17/h9-11,13-14H,2-8,12,15-16H2,1H3
InChIKeyXDUXLYYUKXSPMR-UHFFFAOYSA-N
MW308.49 g/mol
LogP5.46
Rot. Bonds12

About decyl 2-phenylsulfanylacetate

decyl 2-phenylsulfanylacetate (PubChem CID 531630) has the molecular formula C18H28O2S and a molecular weight of 308.49 g/mol. Its IUPAC name is decyl 2-phenylsulfanylacetate.

Molecular Properties

Compound Namedecyl 2-phenylsulfanylacetate
PubChem CID531630
Molecular FormulaC18H28O2S
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Namedecyl 2-phenylsulfanylacetate
SMILESCCCCCCCCCCOC(=O)CSc1ccccc1
InChIInChI=1S/C18H28O2S/c1-2-3-4-5-6-7-8-12-15-20-18(19)16-21-17-13-10-9-11-14-17/h9-11,13-14H,2-8,12,15-16H2,1H3
InChIKeyXDUXLYYUKXSPMR-UHFFFAOYSA-N
XLogP5.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.49
LogP ≤ 55.46
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
11-(Phenylthio)undecanoic acid
CID 4109674
Methyl-4-(phenylthio)butanoate
CID 12718409
6-(4-Methylsulfanylphenyl)hexyl 2,2-dimethylpropanoate
CID 11197601
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

Frequently Asked Questions

What is the IUPAC name of decyl 2-phenylsulfanylacetate?
The IUPAC name of decyl 2-phenylsulfanylacetate (CID 531630) is decyl 2-phenylsulfanylacetate.
What is the SMILES notation for decyl 2-phenylsulfanylacetate?
The canonical SMILES for decyl 2-phenylsulfanylacetate is CCCCCCCCCCOC(=O)CSc1ccccc1.
What is the InChIKey of decyl 2-phenylsulfanylacetate?
The InChIKey is XDUXLYYUKXSPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2S/c1-2-3-4-5-6-7-8-12-15-20-18(19)16-21-17-13-10-9-11-14-17/h9-11,13-14H,2-8,12,15-16H2,1H3.
What are the key properties of decyl 2-phenylsulfanylacetate?
decyl 2-phenylsulfanylacetate has a molecular weight of 308.49 g/mol, XLogP of 5.46, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-phenylsulfanylacetate is sourced from PubChem (CID 531630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).