tridecyl 2-phenylsulfanylacetate

C21H34O2S — CID 531633

IUPACtridecyl 2-phenylsulfanylacetate
SMILESCCCCCCCCCCCCCOC(=O)CSc1ccccc1
InChIInChI=1S/C21H34O2S/c1-2-3-4-5-6-7-8-9-10-11-15-18-23-21(22)19-24-20-16-13-12-14-17-20/h12-14,16-17H,2-11,15,18-19H2,1H3
InChIKeyAZPHKVXGGROXDY-UHFFFAOYSA-N
MW350.57 g/mol
LogP6.63
Rot. Bonds15

About tridecyl 2-phenylsulfanylacetate

tridecyl 2-phenylsulfanylacetate (PubChem CID 531633) has the molecular formula C21H34O2S and a molecular weight of 350.57 g/mol. Its IUPAC name is tridecyl 2-phenylsulfanylacetate.

Molecular Properties

Compound Nametridecyl 2-phenylsulfanylacetate
PubChem CID531633
Molecular FormulaC21H34O2S
Molecular Weight350.57 g/mol
Exact Mass350.23
IUPAC Nametridecyl 2-phenylsulfanylacetate
SMILESCCCCCCCCCCCCCOC(=O)CSc1ccccc1
InChIInChI=1S/C21H34O2S/c1-2-3-4-5-6-7-8-9-10-11-15-18-23-21(22)19-24-20-16-13-12-14-17-20/h12-14,16-17H,2-11,15,18-19H2,1H3
InChIKeyAZPHKVXGGROXDY-UHFFFAOYSA-N
XLogP6.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.57
LogP ≤ 56.63
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 tridecyl 2-phenylsulfanylacetate?
The IUPAC name of tridecyl 2-phenylsulfanylacetate (CID 531633) is tridecyl 2-phenylsulfanylacetate.
What is the SMILES notation for tridecyl 2-phenylsulfanylacetate?
The canonical SMILES for tridecyl 2-phenylsulfanylacetate is CCCCCCCCCCCCCOC(=O)CSc1ccccc1.
What is the InChIKey of tridecyl 2-phenylsulfanylacetate?
The InChIKey is AZPHKVXGGROXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2S/c1-2-3-4-5-6-7-8-9-10-11-15-18-23-21(22)19-24-20-16-13-12-14-17-20/h12-14,16-17H,2-11,15,18-19H2,1H3.
What are the key properties of tridecyl 2-phenylsulfanylacetate?
tridecyl 2-phenylsulfanylacetate has a molecular weight of 350.57 g/mol, XLogP of 6.63, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 2-phenylsulfanylacetate is sourced from PubChem (CID 531633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).