pentadecyl 2-phenylsulfanylacetate

C23H38O2S — CID 531635

IUPACpentadecyl 2-phenylsulfanylacetate
SMILESCCCCCCCCCCCCCCCOC(=O)CSc1ccccc1
InChIInChI=1S/C23H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25-23(24)21-26-22-18-15-14-16-19-22/h14-16,18-19H,2-13,17,20-21H2,1H3
InChIKeySCFJLJQQNNDISM-UHFFFAOYSA-N
MW378.62 g/mol
LogP7.41
Rot. Bonds17

About pentadecyl 2-phenylsulfanylacetate

pentadecyl 2-phenylsulfanylacetate (PubChem CID 531635) has the molecular formula C23H38O2S and a molecular weight of 378.62 g/mol. Its IUPAC name is pentadecyl 2-phenylsulfanylacetate.

Molecular Properties

Compound Namepentadecyl 2-phenylsulfanylacetate
PubChem CID531635
Molecular FormulaC23H38O2S
Molecular Weight378.62 g/mol
Exact Mass378.26
IUPAC Namepentadecyl 2-phenylsulfanylacetate
SMILESCCCCCCCCCCCCCCCOC(=O)CSc1ccccc1
InChIInChI=1S/C23H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25-23(24)21-26-22-18-15-14-16-19-22/h14-16,18-19H,2-13,17,20-21H2,1H3
InChIKeySCFJLJQQNNDISM-UHFFFAOYSA-N
XLogP7.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.62
LogP ≤ 57.41
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 pentadecyl 2-phenylsulfanylacetate?
The IUPAC name of pentadecyl 2-phenylsulfanylacetate (CID 531635) is pentadecyl 2-phenylsulfanylacetate.
What is the SMILES notation for pentadecyl 2-phenylsulfanylacetate?
The canonical SMILES for pentadecyl 2-phenylsulfanylacetate is CCCCCCCCCCCCCCCOC(=O)CSc1ccccc1.
What is the InChIKey of pentadecyl 2-phenylsulfanylacetate?
The InChIKey is SCFJLJQQNNDISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25-23(24)21-26-22-18-15-14-16-19-22/h14-16,18-19H,2-13,17,20-21H2,1H3.
What are the key properties of pentadecyl 2-phenylsulfanylacetate?
pentadecyl 2-phenylsulfanylacetate has a molecular weight of 378.62 g/mol, XLogP of 7.41, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 2-phenylsulfanylacetate is sourced from PubChem (CID 531635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).