1,1,1-trifluoro-3-(4-methylphenyl)sulfanylpropan-2-one

C10H9F3OS — CID 60722950

IUPAC1,1,1-trifluoro-3-(4-methylphenyl)sulfanylpropan-2-one
SMILESCc1ccc(SCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H9F3OS/c1-7-2-4-8(5-3-7)15-6-9(14)10(11,12)13/h2-5H,6H2,1H3
InChIKeyDXUAYHVZAGHKSB-UHFFFAOYSA-N
MW234.24 g/mol
LogP3.22
Rot. Bonds3

About 1,1,1-trifluoro-3-(4-methylphenyl)sulfanylpropan-2-one

1,1,1-trifluoro-3-(4-methylphenyl)sulfanylpropan-2-one (PubChem CID 60722950) has the molecular formula C10H9F3OS and a molecular weight of 234.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(4-methylphenyl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(4-methylphenyl)sulfanylpropan-2-one
PubChem CID60722950
Molecular FormulaC10H9F3OS
Molecular Weight234.24 g/mol
Exact Mass234.03
IUPAC Name1,1,1-trifluoro-3-(4-methylphenyl)sulfanylpropan-2-one
SMILESCc1ccc(SCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H9F3OS/c1-7-2-4-8(5-3-7)15-6-9(14)10(11,12)13/h2-5H,6H2,1H3
InChIKeyDXUAYHVZAGHKSB-UHFFFAOYSA-N
XLogP3.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(4-methylphenyl)sulfanylpropan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-(4-methylphenyl)sulfanylpropan-2-one (CID 60722950) is 1,1,1-trifluoro-3-(4-methylphenyl)sulfanylpropan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-(4-methylphenyl)sulfanylpropan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-(4-methylphenyl)sulfanylpropan-2-one is Cc1ccc(SCC(=O)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-3-(4-methylphenyl)sulfanylpropan-2-one?
The InChIKey is DXUAYHVZAGHKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3OS/c1-7-2-4-8(5-3-7)15-6-9(14)10(11,12)13/h2-5H,6H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-(4-methylphenyl)sulfanylpropan-2-one?
1,1,1-trifluoro-3-(4-methylphenyl)sulfanylpropan-2-one has a molecular weight of 234.24 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(4-methylphenyl)sulfanylpropan-2-one is sourced from PubChem (CID 60722950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).