2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylic acid

C13H13F3O2S — CID 114229326

IUPAC2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H13F3O2S/c1-12(2)9(10(12)11(17)18)7-3-5-8(6-4-7)19-13(14,15)16/h3-6,9-10H,1-2H3,(H,17,18)
InChIKeyOAHFHRHIHOZIJG-UHFFFAOYSA-N
MW290.31 g/mol
LogP4.12
Rot. Bonds3

About 2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylic acid

2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 114229326) has the molecular formula C13H13F3O2S and a molecular weight of 290.31 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID114229326
Molecular FormulaC13H13F3O2S
Molecular Weight290.31 g/mol
Exact Mass290.06
IUPAC Name2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H13F3O2S/c1-12(2)9(10(12)11(17)18)7-3-5-8(6-4-7)19-13(14,15)16/h3-6,9-10H,1-2H3,(H,17,18)
InChIKeyOAHFHRHIHOZIJG-UHFFFAOYSA-N
XLogP4.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylic acid (CID 114229326) is 2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is OAHFHRHIHOZIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O2S/c1-12(2)9(10(12)11(17)18)7-3-5-8(6-4-7)19-13(14,15)16/h3-6,9-10H,1-2H3,(H,17,18).
What are the key properties of 2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 290.31 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 114229326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).