6-methyl-6-(1,1,2-trifluoroethylsulfanyl)cyclohexa-2,4-diene-1-carboxylic acid

C10H11F3O2S — CID 70068567

IUPAC6-methyl-6-(1,1,2-trifluoroethylsulfanyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(SC(F)(F)CF)C=CC=CC1C(=O)O
InChIInChI=1S/C10H11F3O2S/c1-9(16-10(12,13)6-11)5-3-2-4-7(9)8(14)15/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyVFNBENMAWJYOTA-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.87
Rot. Bonds4

About 6-methyl-6-(1,1,2-trifluoroethylsulfanyl)cyclohexa-2,4-diene-1-carboxylic acid

6-methyl-6-(1,1,2-trifluoroethylsulfanyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 70068567) has the molecular formula C10H11F3O2S and a molecular weight of 252.26 g/mol. Its IUPAC name is 6-methyl-6-(1,1,2-trifluoroethylsulfanyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-methyl-6-(1,1,2-trifluoroethylsulfanyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID70068567
Molecular FormulaC10H11F3O2S
Molecular Weight252.26 g/mol
Exact Mass252.04
IUPAC Name6-methyl-6-(1,1,2-trifluoroethylsulfanyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(SC(F)(F)CF)C=CC=CC1C(=O)O
InChIInChI=1S/C10H11F3O2S/c1-9(16-10(12,13)6-11)5-3-2-4-7(9)8(14)15/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyVFNBENMAWJYOTA-UHFFFAOYSA-N
XLogP2.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-6-(1,1,2-trifluoroethylsulfanyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-methyl-6-(1,1,2-trifluoroethylsulfanyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 70068567) is 6-methyl-6-(1,1,2-trifluoroethylsulfanyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-methyl-6-(1,1,2-trifluoroethylsulfanyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-methyl-6-(1,1,2-trifluoroethylsulfanyl)cyclohexa-2,4-diene-1-carboxylic acid is CC1(SC(F)(F)CF)C=CC=CC1C(=O)O.
What is the InChIKey of 6-methyl-6-(1,1,2-trifluoroethylsulfanyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is VFNBENMAWJYOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O2S/c1-9(16-10(12,13)6-11)5-3-2-4-7(9)8(14)15/h2-5,7H,6H2,1H3,(H,14,15).
What are the key properties of 6-methyl-6-(1,1,2-trifluoroethylsulfanyl)cyclohexa-2,4-diene-1-carboxylic acid?
6-methyl-6-(1,1,2-trifluoroethylsulfanyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 252.26 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-(1,1,2-trifluoroethylsulfanyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 70068567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).