2-[(4,4-dimethylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid

C11H18F3NO2S — CID 79955286

IUPAC2-[(4,4-dimethylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC1(C)CCSCC1N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H18F3NO2S/c1-10(2)3-4-18-6-8(10)15(5-9(16)17)7-11(12,13)14/h8H,3-7H2,1-2H3,(H,16,17)
InChIKeyRBYPFVVGPSALJZ-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.47
Rot. Bonds4

About 2-[(4,4-dimethylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(4,4-dimethylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79955286) has the molecular formula C11H18F3NO2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 2-[(4,4-dimethylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4,4-dimethylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79955286
Molecular FormulaC11H18F3NO2S
Molecular Weight285.33 g/mol
Exact Mass285.10
IUPAC Name2-[(4,4-dimethylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC1(C)CCSCC1N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H18F3NO2S/c1-10(2)3-4-18-6-8(10)15(5-9(16)17)7-11(12,13)14/h8H,3-7H2,1-2H3,(H,16,17)
InChIKeyRBYPFVVGPSALJZ-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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(4,4-dimethylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79955286) is 2-[(4,4-dimethylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4,4-dimethylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(4,4-dimethylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is CC1(C)CCSCC1N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(4,4-dimethylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is RBYPFVVGPSALJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2S/c1-10(2)3-4-18-6-8(10)15(5-9(16)17)7-11(12,13)14/h8H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(4,4-dimethylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(4,4-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-[(4,4-dimethylthian-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79955286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).