nonyl 2-phenylsulfanylacetate

C17H26O2S — CID 531729

IUPACnonyl 2-phenylsulfanylacetate
SMILESCCCCCCCCCOC(=O)CSc1ccccc1
InChIInChI=1S/C17H26O2S/c1-2-3-4-5-6-7-11-14-19-17(18)15-20-16-12-9-8-10-13-16/h8-10,12-13H,2-7,11,14-15H2,1H3
InChIKeyUVWUXWMBLPVCSX-UHFFFAOYSA-N
MW294.46 g/mol
LogP5.07
Rot. Bonds11

About nonyl 2-phenylsulfanylacetate

nonyl 2-phenylsulfanylacetate (PubChem CID 531729) has the molecular formula C17H26O2S and a molecular weight of 294.46 g/mol. Its IUPAC name is nonyl 2-phenylsulfanylacetate.

Molecular Properties

Compound Namenonyl 2-phenylsulfanylacetate
PubChem CID531729
Molecular FormulaC17H26O2S
Molecular Weight294.46 g/mol
Exact Mass294.17
IUPAC Namenonyl 2-phenylsulfanylacetate
SMILESCCCCCCCCCOC(=O)CSc1ccccc1
InChIInChI=1S/C17H26O2S/c1-2-3-4-5-6-7-11-14-19-17(18)15-20-16-12-9-8-10-13-16/h8-10,12-13H,2-7,11,14-15H2,1H3
InChIKeyUVWUXWMBLPVCSX-UHFFFAOYSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.46
LogP ≤ 55.07
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 nonyl 2-phenylsulfanylacetate?
The IUPAC name of nonyl 2-phenylsulfanylacetate (CID 531729) is nonyl 2-phenylsulfanylacetate.
What is the SMILES notation for nonyl 2-phenylsulfanylacetate?
The canonical SMILES for nonyl 2-phenylsulfanylacetate is CCCCCCCCCOC(=O)CSc1ccccc1.
What is the InChIKey of nonyl 2-phenylsulfanylacetate?
The InChIKey is UVWUXWMBLPVCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2S/c1-2-3-4-5-6-7-11-14-19-17(18)15-20-16-12-9-8-10-13-16/h8-10,12-13H,2-7,11,14-15H2,1H3.
What are the key properties of nonyl 2-phenylsulfanylacetate?
nonyl 2-phenylsulfanylacetate has a molecular weight of 294.46 g/mol, XLogP of 5.07, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 2-phenylsulfanylacetate is sourced from PubChem (CID 531729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).