undecyl 2-phenylsulfanylacetate

C19H30O2S — CID 531732

IUPACundecyl 2-phenylsulfanylacetate
SMILESCCCCCCCCCCCOC(=O)CSc1ccccc1
InChIInChI=1S/C19H30O2S/c1-2-3-4-5-6-7-8-9-13-16-21-19(20)17-22-18-14-11-10-12-15-18/h10-12,14-15H,2-9,13,16-17H2,1H3
InChIKeyWDKLUCFGPFOJMA-UHFFFAOYSA-N
MW322.51 g/mol
LogP5.85
Rot. Bonds13

About undecyl 2-phenylsulfanylacetate

undecyl 2-phenylsulfanylacetate (PubChem CID 531732) has the molecular formula C19H30O2S and a molecular weight of 322.51 g/mol. Its IUPAC name is undecyl 2-phenylsulfanylacetate.

Molecular Properties

Compound Nameundecyl 2-phenylsulfanylacetate
PubChem CID531732
Molecular FormulaC19H30O2S
Molecular Weight322.51 g/mol
Exact Mass322.20
IUPAC Nameundecyl 2-phenylsulfanylacetate
SMILESCCCCCCCCCCCOC(=O)CSc1ccccc1
InChIInChI=1S/C19H30O2S/c1-2-3-4-5-6-7-8-9-13-16-21-19(20)17-22-18-14-11-10-12-15-18/h10-12,14-15H,2-9,13,16-17H2,1H3
InChIKeyWDKLUCFGPFOJMA-UHFFFAOYSA-N
XLogP5.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.51
LogP ≤ 55.85
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 undecyl 2-phenylsulfanylacetate?
The IUPAC name of undecyl 2-phenylsulfanylacetate (CID 531732) is undecyl 2-phenylsulfanylacetate.
What is the SMILES notation for undecyl 2-phenylsulfanylacetate?
The canonical SMILES for undecyl 2-phenylsulfanylacetate is CCCCCCCCCCCOC(=O)CSc1ccccc1.
What is the InChIKey of undecyl 2-phenylsulfanylacetate?
The InChIKey is WDKLUCFGPFOJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2S/c1-2-3-4-5-6-7-8-9-13-16-21-19(20)17-22-18-14-11-10-12-15-18/h10-12,14-15H,2-9,13,16-17H2,1H3.
What are the key properties of undecyl 2-phenylsulfanylacetate?
undecyl 2-phenylsulfanylacetate has a molecular weight of 322.51 g/mol, XLogP of 5.85, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 2-phenylsulfanylacetate is sourced from PubChem (CID 531732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).