tetradecan-5-yl 2-phenylsulfanylacetate

C22H36O2S — CID 531683

IUPACtetradecan-5-yl 2-phenylsulfanylacetate
SMILESCCCCCCCCCC(CCCC)OC(=O)CSc1ccccc1
InChIInChI=1S/C22H36O2S/c1-3-5-7-8-9-10-12-16-20(15-6-4-2)24-22(23)19-25-21-17-13-11-14-18-21/h11,13-14,17-18,20H,3-10,12,15-16,19H2,1-2H3
InChIKeyBJFWQIFXNVNCED-UHFFFAOYSA-N
MW364.60 g/mol
LogP7.02
Rot. Bonds15

About tetradecan-5-yl 2-phenylsulfanylacetate

tetradecan-5-yl 2-phenylsulfanylacetate (PubChem CID 531683) has the molecular formula C22H36O2S and a molecular weight of 364.60 g/mol. Its IUPAC name is tetradecan-5-yl 2-phenylsulfanylacetate.

Molecular Properties

Compound Nametetradecan-5-yl 2-phenylsulfanylacetate
PubChem CID531683
Molecular FormulaC22H36O2S
Molecular Weight364.60 g/mol
Exact Mass364.24
IUPAC Nametetradecan-5-yl 2-phenylsulfanylacetate
SMILESCCCCCCCCCC(CCCC)OC(=O)CSc1ccccc1
InChIInChI=1S/C22H36O2S/c1-3-5-7-8-9-10-12-16-20(15-6-4-2)24-22(23)19-25-21-17-13-11-14-18-21/h11,13-14,17-18,20H,3-10,12,15-16,19H2,1-2H3
InChIKeyBJFWQIFXNVNCED-UHFFFAOYSA-N
XLogP7.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.60
LogP ≤ 57.02
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

Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Ethyl 3-phenylthiopropionate
CID 320403
(Phenylthio)acetic acid, cyclohexyl ester
CID 533051
(Phenylthio)acetic acid, propyl ester
CID 177292
2-Octoxyethylsulfonylbenzene
CID 44377556
[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 101433829
Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005
(Phenylthio)acetic acid, butyl ester
CID 181774
(Phenylthio)acetic acid, octyl ester
CID 531629
(Phenylthio)acetic acid, dodecyl ester
CID 531632
(1-Fluoro-3-phenylsulfanylpropan-2-yl) acetate
CID 13791139
11-Phenylsulfanylundecyl acetate
CID 10041835

Frequently Asked Questions

What is the IUPAC name of tetradecan-5-yl 2-phenylsulfanylacetate?
The IUPAC name of tetradecan-5-yl 2-phenylsulfanylacetate (CID 531683) is tetradecan-5-yl 2-phenylsulfanylacetate.
What is the SMILES notation for tetradecan-5-yl 2-phenylsulfanylacetate?
The canonical SMILES for tetradecan-5-yl 2-phenylsulfanylacetate is CCCCCCCCCC(CCCC)OC(=O)CSc1ccccc1.
What is the InChIKey of tetradecan-5-yl 2-phenylsulfanylacetate?
The InChIKey is BJFWQIFXNVNCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2S/c1-3-5-7-8-9-10-12-16-20(15-6-4-2)24-22(23)19-25-21-17-13-11-14-18-21/h11,13-14,17-18,20H,3-10,12,15-16,19H2,1-2H3.
What are the key properties of tetradecan-5-yl 2-phenylsulfanylacetate?
tetradecan-5-yl 2-phenylsulfanylacetate has a molecular weight of 364.60 g/mol, XLogP of 7.02, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecan-5-yl 2-phenylsulfanylacetate is sourced from PubChem (CID 531683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).