S-phenyl decanethioate

C16H24OS — CID 12617274

IUPACS-phenyl decanethioate
SMILESCCCCCCCCCC(=O)Sc1ccccc1
InChIInChI=1S/C16H24OS/c1-2-3-4-5-6-7-11-14-16(17)18-15-12-9-8-10-13-15/h8-10,12-13H,2-7,11,14H2,1H3
InChIKeyWDIRIFOGOIERBO-UHFFFAOYSA-N
MW264.43 g/mol
LogP5.45
Rot. Bonds9

About S-phenyl decanethioate

S-phenyl decanethioate (PubChem CID 12617274) has the molecular formula C16H24OS and a molecular weight of 264.43 g/mol. Its IUPAC name is S-phenyl decanethioate.

Molecular Properties

Compound NameS-phenyl decanethioate
PubChem CID12617274
Molecular FormulaC16H24OS
Molecular Weight264.43 g/mol
Exact Mass264.15
IUPAC NameS-phenyl decanethioate
SMILESCCCCCCCCCC(=O)Sc1ccccc1
InChIInChI=1S/C16H24OS/c1-2-3-4-5-6-7-11-14-16(17)18-15-12-9-8-10-13-15/h8-10,12-13H,2-7,11,14H2,1H3
InChIKeyWDIRIFOGOIERBO-UHFFFAOYSA-N
XLogP5.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.43
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-phenyl decanethioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-phenyl decanethioate?
The IUPAC name of S-phenyl decanethioate (CID 12617274) is S-phenyl decanethioate.
What is the SMILES notation for S-phenyl decanethioate?
The canonical SMILES for S-phenyl decanethioate is CCCCCCCCCC(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl decanethioate?
The InChIKey is WDIRIFOGOIERBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24OS/c1-2-3-4-5-6-7-11-14-16(17)18-15-12-9-8-10-13-15/h8-10,12-13H,2-7,11,14H2,1H3.
What are the key properties of S-phenyl decanethioate?
S-phenyl decanethioate has a molecular weight of 264.43 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl decanethioate is sourced from PubChem (CID 12617274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).