4-[2-(trifluoromethyl)phenyl]sulfanylbutan-2-one

C11H11F3OS — CID 151415554

IUPAC4-[2-(trifluoromethyl)phenyl]sulfanylbutan-2-one
SMILESCC(=O)CCSc1ccccc1C(F)(F)F
InChIInChI=1S/C11H11F3OS/c1-8(15)6-7-16-10-5-3-2-4-9(10)11(12,13)14/h2-5H,6-7H2,1H3
InChIKeyOZLFTMOTVRMVOT-UHFFFAOYSA-N
MW248.27 g/mol
LogP3.78
Rot. Bonds4

About 4-[2-(trifluoromethyl)phenyl]sulfanylbutan-2-one

4-[2-(trifluoromethyl)phenyl]sulfanylbutan-2-one (PubChem CID 151415554) has the molecular formula C11H11F3OS and a molecular weight of 248.27 g/mol. Its IUPAC name is 4-[2-(trifluoromethyl)phenyl]sulfanylbutan-2-one.

Molecular Properties

Compound Name4-[2-(trifluoromethyl)phenyl]sulfanylbutan-2-one
PubChem CID151415554
Molecular FormulaC11H11F3OS
Molecular Weight248.27 g/mol
Exact Mass248.05
IUPAC Name4-[2-(trifluoromethyl)phenyl]sulfanylbutan-2-one
SMILESCC(=O)CCSc1ccccc1C(F)(F)F
InChIInChI=1S/C11H11F3OS/c1-8(15)6-7-16-10-5-3-2-4-9(10)11(12,13)14/h2-5H,6-7H2,1H3
InChIKeyOZLFTMOTVRMVOT-UHFFFAOYSA-N
XLogP3.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(trifluoromethyl)phenyl]butan-2-one
CID 11746021
S-[2-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate
CID 14795411
2-[2-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 62314732
5-[2-(trifluoromethyl)phenoxy]pentan-2-one
CID 43793519
methyl 2-[1-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777110
2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 155556009
2-dipyridin-2-ylphosphoryl-2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]propanamide
CID 177378276
2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
CID 43093007
4-[3-[2-(trifluoromethyl)phenyl]phenyl]butan-2-one
CID 82540770
2-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid
CID 64928181
N-(2-oxopropyl)-2-(trifluoromethyl)benzamide
CID 64997392
N-[2-(2-hydroxyphenyl)sulfanylethyl]acetamide
CID 62000119

Frequently Asked Questions

What is the IUPAC name of 4-[2-(trifluoromethyl)phenyl]sulfanylbutan-2-one?
The IUPAC name of 4-[2-(trifluoromethyl)phenyl]sulfanylbutan-2-one (CID 151415554) is 4-[2-(trifluoromethyl)phenyl]sulfanylbutan-2-one.
What is the SMILES notation for 4-[2-(trifluoromethyl)phenyl]sulfanylbutan-2-one?
The canonical SMILES for 4-[2-(trifluoromethyl)phenyl]sulfanylbutan-2-one is CC(=O)CCSc1ccccc1C(F)(F)F.
What is the InChIKey of 4-[2-(trifluoromethyl)phenyl]sulfanylbutan-2-one?
The InChIKey is OZLFTMOTVRMVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3OS/c1-8(15)6-7-16-10-5-3-2-4-9(10)11(12,13)14/h2-5H,6-7H2,1H3.
What are the key properties of 4-[2-(trifluoromethyl)phenyl]sulfanylbutan-2-one?
4-[2-(trifluoromethyl)phenyl]sulfanylbutan-2-one has a molecular weight of 248.27 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethyl)phenyl]sulfanylbutan-2-one is sourced from PubChem (CID 151415554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).