(2-oxo-1-phenylsulfanylcyclododecyl) acetate

C20H28O3S — CID 71439082

IUPAC(2-oxo-1-phenylsulfanylcyclododecyl) acetate
SMILESCC(=O)OC1(Sc2ccccc2)CCCCCCCCCCC1=O
InChIInChI=1S/C20H28O3S/c1-17(21)23-20(24-18-13-9-8-10-14-18)16-12-7-5-3-2-4-6-11-15-19(20)22/h8-10,13-14H,2-7,11-12,15-16H2,1H3
InChIKeyTWRIJCNJCPBCPQ-UHFFFAOYSA-N
MW348.51 g/mol
LogP5.52
Rot. Bonds3

About (2-oxo-1-phenylsulfanylcyclododecyl) acetate

(2-oxo-1-phenylsulfanylcyclododecyl) acetate (PubChem CID 71439082) has the molecular formula C20H28O3S and a molecular weight of 348.51 g/mol. Its IUPAC name is (2-oxo-1-phenylsulfanylcyclododecyl) acetate.

Molecular Properties

Compound Name(2-oxo-1-phenylsulfanylcyclododecyl) acetate
PubChem CID71439082
Molecular FormulaC20H28O3S
Molecular Weight348.51 g/mol
Exact Mass348.18
IUPAC Name(2-oxo-1-phenylsulfanylcyclododecyl) acetate
SMILESCC(=O)OC1(Sc2ccccc2)CCCCCCCCCCC1=O
InChIInChI=1S/C20H28O3S/c1-17(21)23-20(24-18-13-9-8-10-14-18)16-12-7-5-3-2-4-6-11-15-19(20)22/h8-10,13-14H,2-7,11-12,15-16H2,1H3
InChIKeyTWRIJCNJCPBCPQ-UHFFFAOYSA-N
XLogP5.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.51
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2-oxo-1-phenylsulfanylcyclododecyl) acetate 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 (2-oxo-1-phenylsulfanylcyclododecyl) acetate?
The IUPAC name of (2-oxo-1-phenylsulfanylcyclododecyl) acetate (CID 71439082) is (2-oxo-1-phenylsulfanylcyclododecyl) acetate.
What is the SMILES notation for (2-oxo-1-phenylsulfanylcyclododecyl) acetate?
The canonical SMILES for (2-oxo-1-phenylsulfanylcyclododecyl) acetate is CC(=O)OC1(Sc2ccccc2)CCCCCCCCCCC1=O.
What is the InChIKey of (2-oxo-1-phenylsulfanylcyclododecyl) acetate?
The InChIKey is TWRIJCNJCPBCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3S/c1-17(21)23-20(24-18-13-9-8-10-14-18)16-12-7-5-3-2-4-6-11-15-19(20)22/h8-10,13-14H,2-7,11-12,15-16H2,1H3.
What are the key properties of (2-oxo-1-phenylsulfanylcyclododecyl) acetate?
(2-oxo-1-phenylsulfanylcyclododecyl) acetate has a molecular weight of 348.51 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1-phenylsulfanylcyclododecyl) acetate is sourced from PubChem (CID 71439082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).