tridecan-3-yl 2-phenylsulfanylacetate

C21H34O2S — CID 531678

IUPACtridecan-3-yl 2-phenylsulfanylacetate
SMILESCCCCCCCCCCC(CC)OC(=O)CSc1ccccc1
InChIInChI=1S/C21H34O2S/c1-3-5-6-7-8-9-10-12-15-19(4-2)23-21(22)18-24-20-16-13-11-14-17-20/h11,13-14,16-17,19H,3-10,12,15,18H2,1-2H3
InChIKeyICBAPICAECJEJN-UHFFFAOYSA-N
MW350.57 g/mol
LogP6.63
Rot. Bonds14

About tridecan-3-yl 2-phenylsulfanylacetate

tridecan-3-yl 2-phenylsulfanylacetate (PubChem CID 531678) has the molecular formula C21H34O2S and a molecular weight of 350.57 g/mol. Its IUPAC name is tridecan-3-yl 2-phenylsulfanylacetate.

Molecular Properties

Compound Nametridecan-3-yl 2-phenylsulfanylacetate
PubChem CID531678
Molecular FormulaC21H34O2S
Molecular Weight350.57 g/mol
Exact Mass350.23
IUPAC Nametridecan-3-yl 2-phenylsulfanylacetate
SMILESCCCCCCCCCCC(CC)OC(=O)CSc1ccccc1
InChIInChI=1S/C21H34O2S/c1-3-5-6-7-8-9-10-12-15-19(4-2)23-21(22)18-24-20-16-13-11-14-17-20/h11,13-14,16-17,19H,3-10,12,15,18H2,1-2H3
InChIKeyICBAPICAECJEJN-UHFFFAOYSA-N
XLogP6.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
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

hexadecyl 2-phenylsulfanylacetate
CID 531636
octan-3-yl 2-(benzhydrylamino)acetate
CID 139780843
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
octan-3-yl benzoate
CID 12820016
tetradecan-4-yl 3-phenylpropanoate
CID 591386
nonan-3-yl 3-hydroxy-2-phenylpropanoate;trihydrate;hydrobromide
CID 162337971
undecan-3-yl nonanoate
CID 140749833
tetradecan-3-yl butanoate
CID 551228
octan-3-yl tetracosanoate
CID 87222171
tetradecan-3-yl heptanoate
CID 146681550
octan-3-yl octanoate
CID 22035452
dodecan-3-yl pentadecanoate
CID 54131907

Frequently Asked Questions

What is the IUPAC name of tridecan-3-yl 2-phenylsulfanylacetate?
The IUPAC name of tridecan-3-yl 2-phenylsulfanylacetate (CID 531678) is tridecan-3-yl 2-phenylsulfanylacetate.
What is the SMILES notation for tridecan-3-yl 2-phenylsulfanylacetate?
The canonical SMILES for tridecan-3-yl 2-phenylsulfanylacetate is CCCCCCCCCCC(CC)OC(=O)CSc1ccccc1.
What is the InChIKey of tridecan-3-yl 2-phenylsulfanylacetate?
The InChIKey is ICBAPICAECJEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2S/c1-3-5-6-7-8-9-10-12-15-19(4-2)23-21(22)18-24-20-16-13-11-14-17-20/h11,13-14,16-17,19H,3-10,12,15,18H2,1-2H3.
What are the key properties of tridecan-3-yl 2-phenylsulfanylacetate?
tridecan-3-yl 2-phenylsulfanylacetate has a molecular weight of 350.57 g/mol, XLogP of 6.63, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tridecan-3-yl 2-phenylsulfanylacetate is sourced from PubChem (CID 531678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).