S-(4-benzoylphenyl) 2,3-dimethylbutanethioate

C19H20O2S — CID 144560544

IUPACS-(4-benzoylphenyl) 2,3-dimethylbutanethioate
SMILESCC(C)C(C)C(=O)Sc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C19H20O2S/c1-13(2)14(3)19(21)22-17-11-9-16(10-12-17)18(20)15-7-5-4-6-8-15/h4-14H,1-3H3
InChIKeyYIDDWTITAPZYLI-UHFFFAOYSA-N
MW312.43 g/mol
LogP4.83
Rot. Bonds5

About S-(4-benzoylphenyl) 2,3-dimethylbutanethioate

S-(4-benzoylphenyl) 2,3-dimethylbutanethioate (PubChem CID 144560544) has the molecular formula C19H20O2S and a molecular weight of 312.43 g/mol. Its IUPAC name is S-(4-benzoylphenyl) 2,3-dimethylbutanethioate.

Molecular Properties

Compound NameS-(4-benzoylphenyl) 2,3-dimethylbutanethioate
PubChem CID144560544
Molecular FormulaC19H20O2S
Molecular Weight312.43 g/mol
Exact Mass312.12
IUPAC NameS-(4-benzoylphenyl) 2,3-dimethylbutanethioate
SMILESCC(C)C(C)C(=O)Sc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C19H20O2S/c1-13(2)14(3)19(21)22-17-11-9-16(10-12-17)18(20)15-7-5-4-6-8-15/h4-14H,1-3H3
InChIKeyYIDDWTITAPZYLI-UHFFFAOYSA-N
XLogP4.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-(4-benzoylphenyl) 2,3-dimethylbutanethioate 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-(4-benzoylphenyl) 2,3-dimethylbutanethioate?
The IUPAC name of S-(4-benzoylphenyl) 2,3-dimethylbutanethioate (CID 144560544) is S-(4-benzoylphenyl) 2,3-dimethylbutanethioate.
What is the SMILES notation for S-(4-benzoylphenyl) 2,3-dimethylbutanethioate?
The canonical SMILES for S-(4-benzoylphenyl) 2,3-dimethylbutanethioate is CC(C)C(C)C(=O)Sc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of S-(4-benzoylphenyl) 2,3-dimethylbutanethioate?
The InChIKey is YIDDWTITAPZYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2S/c1-13(2)14(3)19(21)22-17-11-9-16(10-12-17)18(20)15-7-5-4-6-8-15/h4-14H,1-3H3.
What are the key properties of S-(4-benzoylphenyl) 2,3-dimethylbutanethioate?
S-(4-benzoylphenyl) 2,3-dimethylbutanethioate has a molecular weight of 312.43 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-benzoylphenyl) 2,3-dimethylbutanethioate is sourced from PubChem (CID 144560544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).