3-(2,5-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-one

C11H11F3OS — CID 71340365

IUPAC3-(2,5-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-one
SMILESCc1ccc(C)c(SCC(=O)C(F)(F)F)c1
InChIInChI=1S/C11H11F3OS/c1-7-3-4-8(2)9(5-7)16-6-10(15)11(12,13)14/h3-5H,6H2,1-2H3
InChIKeyJKRYKEMMYIKOOZ-UHFFFAOYSA-N
MW248.27 g/mol
LogP3.53
Rot. Bonds3

About 3-(2,5-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-one

3-(2,5-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-one (PubChem CID 71340365) has the molecular formula C11H11F3OS and a molecular weight of 248.27 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-one
PubChem CID71340365
Molecular FormulaC11H11F3OS
Molecular Weight248.27 g/mol
Exact Mass248.05
IUPAC Name3-(2,5-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-one
SMILESCc1ccc(C)c(SCC(=O)C(F)(F)F)c1
InChIInChI=1S/C11H11F3OS/c1-7-3-4-8(2)9(5-7)16-6-10(15)11(12,13)14/h3-5H,6H2,1-2H3
InChIKeyJKRYKEMMYIKOOZ-UHFFFAOYSA-N
XLogP3.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-(2,5-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-one (CID 71340365) is 3-(2,5-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-(2,5-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-(2,5-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-one is Cc1ccc(C)c(SCC(=O)C(F)(F)F)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-one?
The InChIKey is JKRYKEMMYIKOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3OS/c1-7-3-4-8(2)9(5-7)16-6-10(15)11(12,13)14/h3-5H,6H2,1-2H3.
What are the key properties of 3-(2,5-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-one?
3-(2,5-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-one has a molecular weight of 248.27 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 71340365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).