3-(3,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutanoic acid

C12H13F3O2S — CID 63099104

IUPAC3-(3,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutanoic acid
SMILESCc1ccc(SC(CC(=O)O)C(F)(F)F)cc1C
InChIInChI=1S/C12H13F3O2S/c1-7-3-4-9(5-8(7)2)18-10(6-11(16)17)12(13,14)15/h3-5,10H,6H2,1-2H3,(H,16,17)
InChIKeyMFHAGDOEKVPVCV-UHFFFAOYSA-N
MW278.30 g/mol
LogP3.80
Rot. Bonds4

About 3-(3,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutanoic acid

3-(3,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutanoic acid (PubChem CID 63099104) has the molecular formula C12H13F3O2S and a molecular weight of 278.30 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutanoic acid
PubChem CID63099104
Molecular FormulaC12H13F3O2S
Molecular Weight278.30 g/mol
Exact Mass278.06
IUPAC Name3-(3,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutanoic acid
SMILESCc1ccc(SC(CC(=O)O)C(F)(F)F)cc1C
InChIInChI=1S/C12H13F3O2S/c1-7-3-4-9(5-8(7)2)18-10(6-11(16)17)12(13,14)15/h3-5,10H,6H2,1-2H3,(H,16,17)
InChIKeyMFHAGDOEKVPVCV-UHFFFAOYSA-N
XLogP3.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutanoic acid (CID 63099104) is 3-(3,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutanoic acid is Cc1ccc(SC(CC(=O)O)C(F)(F)F)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutanoic acid?
The InChIKey is MFHAGDOEKVPVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2S/c1-7-3-4-9(5-8(7)2)18-10(6-11(16)17)12(13,14)15/h3-5,10H,6H2,1-2H3,(H,16,17).
What are the key properties of 3-(3,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutanoic acid?
3-(3,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutanoic acid has a molecular weight of 278.30 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 63099104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).