2-[(5,5-dimethylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid

C11H18F3NO2S — CID 79947410

IUPAC2-[(5,5-dimethylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC1(C)CSCC(N(CC(=O)O)CC(F)(F)F)C1
InChIInChI=1S/C11H18F3NO2S/c1-10(2)3-8(5-18-7-10)15(4-9(16)17)6-11(12,13)14/h8H,3-7H2,1-2H3,(H,16,17)
InChIKeyHVZJHBAKOVZRFT-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.47
Rot. Bonds4

About 2-[(5,5-dimethylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(5,5-dimethylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79947410) has the molecular formula C11H18F3NO2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 2-[(5,5-dimethylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5,5-dimethylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79947410
Molecular FormulaC11H18F3NO2S
Molecular Weight285.33 g/mol
Exact Mass285.10
IUPAC Name2-[(5,5-dimethylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC1(C)CSCC(N(CC(=O)O)CC(F)(F)F)C1
InChIInChI=1S/C11H18F3NO2S/c1-10(2)3-8(5-18-7-10)15(4-9(16)17)6-11(12,13)14/h8H,3-7H2,1-2H3,(H,16,17)
InChIKeyHVZJHBAKOVZRFT-UHFFFAOYSA-N
XLogP2.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(5,5-dimethylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid 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-[(5,5-dimethylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(5,5-dimethylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79947410) is 2-[(5,5-dimethylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(5,5-dimethylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(5,5-dimethylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is CC1(C)CSCC(N(CC(=O)O)CC(F)(F)F)C1.
What is the InChIKey of 2-[(5,5-dimethylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is HVZJHBAKOVZRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2S/c1-10(2)3-8(5-18-7-10)15(4-9(16)17)6-11(12,13)14/h8H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(5,5-dimethylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(5,5-dimethylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 285.33 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79947410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).