S-phenyl 2,2-dimethylpropanethioate

C11H14OS — CID 11074296

IUPACS-phenyl 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)Sc1ccccc1
InChIInChI=1S/C11H14OS/c1-11(2,3)10(12)13-9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyQJVAIUXDOWXXCB-UHFFFAOYSA-N
MW194.30 g/mol
LogP3.35
Rot. Bonds1

About S-phenyl 2,2-dimethylpropanethioate

S-phenyl 2,2-dimethylpropanethioate (PubChem CID 11074296) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is S-phenyl 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-phenyl 2,2-dimethylpropanethioate
PubChem CID11074296
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC NameS-phenyl 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)Sc1ccccc1
InChIInChI=1S/C11H14OS/c1-11(2,3)10(12)13-9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyQJVAIUXDOWXXCB-UHFFFAOYSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-phenyl 2,2-dimethylpropanethioate 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 2,2-dimethylpropanethioate?
The IUPAC name of S-phenyl 2,2-dimethylpropanethioate (CID 11074296) is S-phenyl 2,2-dimethylpropanethioate.
What is the SMILES notation for S-phenyl 2,2-dimethylpropanethioate?
The canonical SMILES for S-phenyl 2,2-dimethylpropanethioate is CC(C)(C)C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl 2,2-dimethylpropanethioate?
The InChIKey is QJVAIUXDOWXXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS/c1-11(2,3)10(12)13-9-7-5-4-6-8-9/h4-8H,1-3H3.
What are the key properties of S-phenyl 2,2-dimethylpropanethioate?
S-phenyl 2,2-dimethylpropanethioate has a molecular weight of 194.30 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2,2-dimethylpropanethioate is sourced from PubChem (CID 11074296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).