2-[4-(trifluoromethyl)phenyl]sulfanylnaphthalene-1,4-dione

C17H9F3O2S — CID 139943484

IUPAC2-[4-(trifluoromethyl)phenyl]sulfanylnaphthalene-1,4-dione
SMILESO=C1C=C(Sc2ccc(C(F)(F)F)cc2)C(=O)c2ccccc21
InChIInChI=1S/C17H9F3O2S/c18-17(19,20)10-5-7-11(8-6-10)23-15-9-14(21)12-3-1-2-4-13(12)16(15)22/h1-9H
InChIKeyVPBICUWPWXFFGN-UHFFFAOYSA-N
MW334.32 g/mol
LogP4.76
Rot. Bonds2

About 2-[4-(trifluoromethyl)phenyl]sulfanylnaphthalene-1,4-dione

2-[4-(trifluoromethyl)phenyl]sulfanylnaphthalene-1,4-dione (PubChem CID 139943484) has the molecular formula C17H9F3O2S and a molecular weight of 334.32 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]sulfanylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]sulfanylnaphthalene-1,4-dione
PubChem CID139943484
Molecular FormulaC17H9F3O2S
Molecular Weight334.32 g/mol
Exact Mass334.03
IUPAC Name2-[4-(trifluoromethyl)phenyl]sulfanylnaphthalene-1,4-dione
SMILESO=C1C=C(Sc2ccc(C(F)(F)F)cc2)C(=O)c2ccccc21
InChIInChI=1S/C17H9F3O2S/c18-17(19,20)10-5-7-11(8-6-10)23-15-9-14(21)12-3-1-2-4-13(12)16(15)22/h1-9H
InChIKeyVPBICUWPWXFFGN-UHFFFAOYSA-N
XLogP4.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfonylsulfanylnaphthalene-1,4-dione
CID 125350105
imino-methyl-oxo-[4-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]-λ6-sulfane
CID 170092101
phenylsulfanylbenzene;trifluoromethylbenzene
CID 171924180
2-(4-chlorophenyl)sulfanyl-5-hydroxynaphthalene-1,4-dione
CID 6481295
2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)naphthalene-1,4-dione
CID 11710560
imino-methyl-oxo-[3-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]-λ6-sulfane
CID 169108520
1-methyl-7-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-1,8-naphthyridin-4-one
CID 169108113
2-(4-tert-butylphenyl)sulfanyl-5-hydroxy-4-phenyliminonaphthalen-1-one
CID 137296820
2-[4-(trifluoromethyl)phenyl]sulfanylpyridine
CID 91806192
2-(4-chlorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione
CID 6481306
(1,4-dioxonaphthalen-2-yl) carbamimidothioate
CID 134894772
2-[4-(trifluoromethyl)phenyl]phenol
CID 11230142

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]sulfanylnaphthalene-1,4-dione?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]sulfanylnaphthalene-1,4-dione (CID 139943484) is 2-[4-(trifluoromethyl)phenyl]sulfanylnaphthalene-1,4-dione.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]sulfanylnaphthalene-1,4-dione?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]sulfanylnaphthalene-1,4-dione is O=C1C=C(Sc2ccc(C(F)(F)F)cc2)C(=O)c2ccccc21.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]sulfanylnaphthalene-1,4-dione?
The InChIKey is VPBICUWPWXFFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3O2S/c18-17(19,20)10-5-7-11(8-6-10)23-15-9-14(21)12-3-1-2-4-13(12)16(15)22/h1-9H.
What are the key properties of 2-[4-(trifluoromethyl)phenyl]sulfanylnaphthalene-1,4-dione?
2-[4-(trifluoromethyl)phenyl]sulfanylnaphthalene-1,4-dione has a molecular weight of 334.32 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]sulfanylnaphthalene-1,4-dione is sourced from PubChem (CID 139943484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).