2,2-dimethylpropanethioic S-acid;2,2,2-trifluoroacetic acid

C7H11F3O3S — CID 162316692

IUPAC2,2-dimethylpropanethioic S-acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)C(=O)S.O=C(O)C(F)(F)F
InChIInChI=1S/C5H10OS.C2HF3O2/c1-5(2,3)4(6)7;3-2(4,5)1(6)7/h1-3H3,(H,6,7);(H,6,7)
InChIKeyIPQIDZTYSITPRI-UHFFFAOYSA-N
MW232.22 g/mol
LogP2.12
Rot. Bonds

About 2,2-dimethylpropanethioic S-acid;2,2,2-trifluoroacetic acid

2,2-dimethylpropanethioic S-acid;2,2,2-trifluoroacetic acid (PubChem CID 162316692) has the molecular formula C7H11F3O3S and a molecular weight of 232.22 g/mol. Its IUPAC name is 2,2-dimethylpropanethioic S-acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,2-dimethylpropanethioic S-acid;2,2,2-trifluoroacetic acid
PubChem CID162316692
Molecular FormulaC7H11F3O3S
Molecular Weight232.22 g/mol
Exact Mass232.04
IUPAC Name2,2-dimethylpropanethioic S-acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)C(=O)S.O=C(O)C(F)(F)F
InChIInChI=1S/C5H10OS.C2HF3O2/c1-5(2,3)4(6)7;3-2(4,5)1(6)7/h1-3H3,(H,6,7);(H,6,7)
InChIKeyIPQIDZTYSITPRI-UHFFFAOYSA-N
XLogP2.12
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropanethioic S-acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 87799840
bis(propan-2-one);2,2,2-trifluoroacetic acid
CID 175331855
acetic acid;tris(2,2,2-trifluoroacetic acid)
CID 175705665
erbium;tris(2,2,2-trifluoroacetic acid)
CID 118855690
azane;tris(2,2,2-trifluoroacetic acid)
CID 175976837
azane;pentakis(2,2,2-trifluoroacetic acid)
CID 174693543
2,2,2-trifluoroacetic acid;trihydrofluoride
CID 171927516
CID 85392225
CID 85392225
sulfanium 2,2,2-trifluoroacetic acid
CID 158048002
2-methylpropan-2-amine;2,2,2-trifluoroacetic acid;hydroiodide
CID 173177783
CID 159010746
CID 159010746
magnesium;hydride;tris(2,2,2-trifluoroacetic acid)
CID 173424393

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanethioic S-acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,2-dimethylpropanethioic S-acid;2,2,2-trifluoroacetic acid (CID 162316692) is 2,2-dimethylpropanethioic S-acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,2-dimethylpropanethioic S-acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,2-dimethylpropanethioic S-acid;2,2,2-trifluoroacetic acid is CC(C)(C)C(=O)S.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2-dimethylpropanethioic S-acid;2,2,2-trifluoroacetic acid?
The InChIKey is IPQIDZTYSITPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10OS.C2HF3O2/c1-5(2,3)4(6)7;3-2(4,5)1(6)7/h1-3H3,(H,6,7);(H,6,7).
What are the key properties of 2,2-dimethylpropanethioic S-acid;2,2,2-trifluoroacetic acid?
2,2-dimethylpropanethioic S-acid;2,2,2-trifluoroacetic acid has a molecular weight of 232.22 g/mol, XLogP of 2.12, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanethioic S-acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162316692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).