S-phenyl dodecanethioate

C18H28OS — CID 10979224

IUPACS-phenyl dodecanethioate
SMILESCCCCCCCCCCCC(=O)Sc1ccccc1
InChIInChI=1S/C18H28OS/c1-2-3-4-5-6-7-8-9-13-16-18(19)20-17-14-11-10-12-15-17/h10-12,14-15H,2-9,13,16H2,1H3
InChIKeyUULRNMPSUUCHMR-UHFFFAOYSA-N
MW292.49 g/mol
LogP6.23
Rot. Bonds11

About S-phenyl dodecanethioate

S-phenyl dodecanethioate (PubChem CID 10979224) has the molecular formula C18H28OS and a molecular weight of 292.49 g/mol. Its IUPAC name is S-phenyl dodecanethioate.

Molecular Properties

Compound NameS-phenyl dodecanethioate
PubChem CID10979224
Molecular FormulaC18H28OS
Molecular Weight292.49 g/mol
Exact Mass292.19
IUPAC NameS-phenyl dodecanethioate
SMILESCCCCCCCCCCCC(=O)Sc1ccccc1
InChIInChI=1S/C18H28OS/c1-2-3-4-5-6-7-8-9-13-16-18(19)20-17-14-11-10-12-15-17/h10-12,14-15H,2-9,13,16H2,1H3
InChIKeyUULRNMPSUUCHMR-UHFFFAOYSA-N
XLogP6.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.49
LogP ≤ 56.23
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'}

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Frequently Asked Questions

What is the IUPAC name of S-phenyl dodecanethioate?
The IUPAC name of S-phenyl dodecanethioate (CID 10979224) is S-phenyl dodecanethioate.
What is the SMILES notation for S-phenyl dodecanethioate?
The canonical SMILES for S-phenyl dodecanethioate is CCCCCCCCCCCC(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl dodecanethioate?
The InChIKey is UULRNMPSUUCHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28OS/c1-2-3-4-5-6-7-8-9-13-16-18(19)20-17-14-11-10-12-15-17/h10-12,14-15H,2-9,13,16H2,1H3.
What are the key properties of S-phenyl dodecanethioate?
S-phenyl dodecanethioate has a molecular weight of 292.49 g/mol, XLogP of 6.23, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl dodecanethioate is sourced from PubChem (CID 10979224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).