hexadecan-4-yl 2-phenylsulfanylacetate

C24H40O2S — CID 531734

IUPAChexadecan-4-yl 2-phenylsulfanylacetate
SMILESCCCCCCCCCCCCC(CCC)OC(=O)CSc1ccccc1
InChIInChI=1S/C24H40O2S/c1-3-5-6-7-8-9-10-11-12-14-18-22(17-4-2)26-24(25)21-27-23-19-15-13-16-20-23/h13,15-16,19-20,22H,3-12,14,17-18,21H2,1-2H3
InChIKeyWIZLMQDSYOEMEG-UHFFFAOYSA-N
MW392.65 g/mol
LogP7.80
Rot. Bonds17

About hexadecan-4-yl 2-phenylsulfanylacetate

hexadecan-4-yl 2-phenylsulfanylacetate (PubChem CID 531734) has the molecular formula C24H40O2S and a molecular weight of 392.65 g/mol. Its IUPAC name is hexadecan-4-yl 2-phenylsulfanylacetate.

Molecular Properties

Compound Namehexadecan-4-yl 2-phenylsulfanylacetate
PubChem CID531734
Molecular FormulaC24H40O2S
Molecular Weight392.65 g/mol
Exact Mass392.27
IUPAC Namehexadecan-4-yl 2-phenylsulfanylacetate
SMILESCCCCCCCCCCCCC(CCC)OC(=O)CSc1ccccc1
InChIInChI=1S/C24H40O2S/c1-3-5-6-7-8-9-10-11-12-14-18-22(17-4-2)26-24(25)21-27-23-19-15-13-16-20-23/h13,15-16,19-20,22H,3-12,14,17-18,21H2,1-2H3
InChIKeyWIZLMQDSYOEMEG-UHFFFAOYSA-N
XLogP7.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.65
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze hexadecan-4-yl 2-phenylsulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 hexadecan-4-yl 2-phenylsulfanylacetate?
The IUPAC name of hexadecan-4-yl 2-phenylsulfanylacetate (CID 531734) is hexadecan-4-yl 2-phenylsulfanylacetate.
What is the SMILES notation for hexadecan-4-yl 2-phenylsulfanylacetate?
The canonical SMILES for hexadecan-4-yl 2-phenylsulfanylacetate is CCCCCCCCCCCCC(CCC)OC(=O)CSc1ccccc1.
What is the InChIKey of hexadecan-4-yl 2-phenylsulfanylacetate?
The InChIKey is WIZLMQDSYOEMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O2S/c1-3-5-6-7-8-9-10-11-12-14-18-22(17-4-2)26-24(25)21-27-23-19-15-13-16-20-23/h13,15-16,19-20,22H,3-12,14,17-18,21H2,1-2H3.
What are the key properties of hexadecan-4-yl 2-phenylsulfanylacetate?
hexadecan-4-yl 2-phenylsulfanylacetate has a molecular weight of 392.65 g/mol, XLogP of 7.80, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-4-yl 2-phenylsulfanylacetate is sourced from PubChem (CID 531734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).