O-(2,2-dimethylpropyl) (3,3,3-trifluoro-2-oxopropyl)sulfanylmethanethioate

C9H13F3O2S2 — CID 11821819

IUPACO-(2,2-dimethylpropyl) (3,3,3-trifluoro-2-oxopropyl)sulfanylmethanethioate
SMILESCC(C)(C)COC(=S)SCC(=O)C(F)(F)F
InChIInChI=1S/C9H13F3O2S2/c1-8(2,3)5-14-7(15)16-4-6(13)9(10,11)12/h4-5H2,1-3H3
InChIKeyGUPSVQDZAMPVMU-UHFFFAOYSA-N
MW274.33 g/mol
LogP3.20
Rot. Bonds3

About O-(2,2-dimethylpropyl) (3,3,3-trifluoro-2-oxopropyl)sulfanylmethanethioate

O-(2,2-dimethylpropyl) (3,3,3-trifluoro-2-oxopropyl)sulfanylmethanethioate (PubChem CID 11821819) has the molecular formula C9H13F3O2S2 and a molecular weight of 274.33 g/mol. Its IUPAC name is O-(2,2-dimethylpropyl) (3,3,3-trifluoro-2-oxopropyl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-(2,2-dimethylpropyl) (3,3,3-trifluoro-2-oxopropyl)sulfanylmethanethioate
PubChem CID11821819
Molecular FormulaC9H13F3O2S2
Molecular Weight274.33 g/mol
Exact Mass274.03
IUPAC NameO-(2,2-dimethylpropyl) (3,3,3-trifluoro-2-oxopropyl)sulfanylmethanethioate
SMILESCC(C)(C)COC(=S)SCC(=O)C(F)(F)F
InChIInChI=1S/C9H13F3O2S2/c1-8(2,3)5-14-7(15)16-4-6(13)9(10,11)12/h4-5H2,1-3H3
InChIKeyGUPSVQDZAMPVMU-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze O-(2,2-dimethylpropyl) (3,3,3-trifluoro-2-oxopropyl)sulfanylmethanethioate 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 O-(2,2-dimethylpropyl) (3,3,3-trifluoro-2-oxopropyl)sulfanylmethanethioate?
The IUPAC name of O-(2,2-dimethylpropyl) (3,3,3-trifluoro-2-oxopropyl)sulfanylmethanethioate (CID 11821819) is O-(2,2-dimethylpropyl) (3,3,3-trifluoro-2-oxopropyl)sulfanylmethanethioate.
What is the SMILES notation for O-(2,2-dimethylpropyl) (3,3,3-trifluoro-2-oxopropyl)sulfanylmethanethioate?
The canonical SMILES for O-(2,2-dimethylpropyl) (3,3,3-trifluoro-2-oxopropyl)sulfanylmethanethioate is CC(C)(C)COC(=S)SCC(=O)C(F)(F)F.
What is the InChIKey of O-(2,2-dimethylpropyl) (3,3,3-trifluoro-2-oxopropyl)sulfanylmethanethioate?
The InChIKey is GUPSVQDZAMPVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2S2/c1-8(2,3)5-14-7(15)16-4-6(13)9(10,11)12/h4-5H2,1-3H3.
What are the key properties of O-(2,2-dimethylpropyl) (3,3,3-trifluoro-2-oxopropyl)sulfanylmethanethioate?
O-(2,2-dimethylpropyl) (3,3,3-trifluoro-2-oxopropyl)sulfanylmethanethioate has a molecular weight of 274.33 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2,2-dimethylpropyl) (3,3,3-trifluoro-2-oxopropyl)sulfanylmethanethioate is sourced from PubChem (CID 11821819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).