1-(4-acetylnaphthalen-1-yl)sulfanyl-5,5,5-trifluoropentan-2-one

C17H15F3O2S — CID 149043604

IUPAC1-(4-acetylnaphthalen-1-yl)sulfanyl-5,5,5-trifluoropentan-2-one
SMILESCC(=O)c1ccc(SCC(=O)CCC(F)(F)F)c2ccccc12
InChIInChI=1S/C17H15F3O2S/c1-11(21)13-6-7-16(15-5-3-2-4-14(13)15)23-10-12(22)8-9-17(18,19)20/h2-7H,8-10H2,1H3
InChIKeyQIBNHPXBSUYTHI-UHFFFAOYSA-N
MW340.37 g/mol
LogP5.05
Rot. Bonds6

About 1-(4-acetylnaphthalen-1-yl)sulfanyl-5,5,5-trifluoropentan-2-one

1-(4-acetylnaphthalen-1-yl)sulfanyl-5,5,5-trifluoropentan-2-one (PubChem CID 149043604) has the molecular formula C17H15F3O2S and a molecular weight of 340.37 g/mol. Its IUPAC name is 1-(4-acetylnaphthalen-1-yl)sulfanyl-5,5,5-trifluoropentan-2-one.

Molecular Properties

Compound Name1-(4-acetylnaphthalen-1-yl)sulfanyl-5,5,5-trifluoropentan-2-one
PubChem CID149043604
Molecular FormulaC17H15F3O2S
Molecular Weight340.37 g/mol
Exact Mass340.07
IUPAC Name1-(4-acetylnaphthalen-1-yl)sulfanyl-5,5,5-trifluoropentan-2-one
SMILESCC(=O)c1ccc(SCC(=O)CCC(F)(F)F)c2ccccc12
InChIInChI=1S/C17H15F3O2S/c1-11(21)13-6-7-16(15-5-3-2-4-14(13)15)23-10-12(22)8-9-17(18,19)20/h2-7H,8-10H2,1H3
InChIKeyQIBNHPXBSUYTHI-UHFFFAOYSA-N
XLogP5.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.37
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethylnaphthalen-1-yl)ethanone;1-(4-methylsulfanylnaphthalen-1-yl)ethanone
CID 161367210
1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-one
CID 66140142
1-(2-chlorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-one
CID 103035352
4-acetyl-N-[2-oxo-2-(1,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide
CID 175422513
6,6-dimethyl-1-(2-methylphenyl)sulfanylheptan-2-one
CID 114209828
1-[2-(2,2-difluoroethylsulfanyl)phenyl]ethanone
CID 84681777
1-[2-(4,4,4-trifluorobutoxy)phenyl]ethanone
CID 115513987
1-(4-hydroxynaphthalen-1-yl)ethanone;methoxymethane
CID 174734462
4-acetylnaphthalene-1-carbaldehyde
CID 59092057
1-(4-methylsulfanylnaphthalen-1-yl)propan-1-one
CID 15650188
1-(4-trimethylsilyloxynaphthalen-1-yl)ethanone
CID 167726517
1-[1-(1-phenylethoxy)naphthalen-2-yl]ethanone
CID 143253129

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylnaphthalen-1-yl)sulfanyl-5,5,5-trifluoropentan-2-one?
The IUPAC name of 1-(4-acetylnaphthalen-1-yl)sulfanyl-5,5,5-trifluoropentan-2-one (CID 149043604) is 1-(4-acetylnaphthalen-1-yl)sulfanyl-5,5,5-trifluoropentan-2-one.
What is the SMILES notation for 1-(4-acetylnaphthalen-1-yl)sulfanyl-5,5,5-trifluoropentan-2-one?
The canonical SMILES for 1-(4-acetylnaphthalen-1-yl)sulfanyl-5,5,5-trifluoropentan-2-one is CC(=O)c1ccc(SCC(=O)CCC(F)(F)F)c2ccccc12.
What is the InChIKey of 1-(4-acetylnaphthalen-1-yl)sulfanyl-5,5,5-trifluoropentan-2-one?
The InChIKey is QIBNHPXBSUYTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O2S/c1-11(21)13-6-7-16(15-5-3-2-4-14(13)15)23-10-12(22)8-9-17(18,19)20/h2-7H,8-10H2,1H3.
What are the key properties of 1-(4-acetylnaphthalen-1-yl)sulfanyl-5,5,5-trifluoropentan-2-one?
1-(4-acetylnaphthalen-1-yl)sulfanyl-5,5,5-trifluoropentan-2-one has a molecular weight of 340.37 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylnaphthalen-1-yl)sulfanyl-5,5,5-trifluoropentan-2-one is sourced from PubChem (CID 149043604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).