3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-one

C10H9F3OS — CID 18183658

IUPAC3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-one
SMILESCSc1ccc(C(=O)CC(F)(F)F)cc1
InChIInChI=1S/C10H9F3OS/c1-15-8-4-2-7(3-5-8)9(14)6-10(11,12)13/h2-5H,6H2,1H3
InChIKeyXGZUSWGIBBVZQV-UHFFFAOYSA-N
MW234.24 g/mol
LogP3.54
Rot. Bonds3

About 3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-one

3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-one (PubChem CID 18183658) has the molecular formula C10H9F3OS and a molecular weight of 234.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-one
PubChem CID18183658
Molecular FormulaC10H9F3OS
Molecular Weight234.24 g/mol
Exact Mass234.03
IUPAC Name3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-one
SMILESCSc1ccc(C(=O)CC(F)(F)F)cc1
InChIInChI=1S/C10H9F3OS/c1-15-8-4-2-7(3-5-8)9(14)6-10(11,12)13/h2-5H,6H2,1H3
InChIKeyXGZUSWGIBBVZQV-UHFFFAOYSA-N
XLogP3.54
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 ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-3-methyl-1-(4-methylsulfanylphenyl)butan-1-one
CID 116915756
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2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(4-methylsulfanylphenyl)ethanone
CID 102722519
1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione
CID 18183648
3-(4-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79214701
4-hydroxy-1-(4-methylsulfanylphenyl)butan-1-one
CID 86219757
(2R)-2-amino-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid
CID 106702862
[4-fluoro-3-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methanone
CID 107288415
1-(4-fluorophenyl)-2-(4-methylsulfanylphenoxy)ethanone
CID 60624163
5-(4-methylsulfanylphenyl)-5-oxopentanoate
CID 7009060
3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid
CID 116918376
3,3,3-trifluoro-1-(4-phenoxyphenyl)propan-1-one
CID 43337660

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-one (CID 18183658) is 3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-one is CSc1ccc(C(=O)CC(F)(F)F)cc1.
What is the InChIKey of 3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-one?
The InChIKey is XGZUSWGIBBVZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3OS/c1-15-8-4-2-7(3-5-8)9(14)6-10(11,12)13/h2-5H,6H2,1H3.
What are the key properties of 3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-one?
3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-one has a molecular weight of 234.24 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-one is sourced from PubChem (CID 18183658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).