3,4-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfanyl-2H-furan-5-one

C13H11F3O2S — CID 90015156

IUPAC3,4-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfanyl-2H-furan-5-one
SMILESCC1=C(C)C(Sc2ccc(C(F)(F)F)cc2)OC1=O
InChIInChI=1S/C13H11F3O2S/c1-7-8(2)12(18-11(7)17)19-10-5-3-9(4-6-10)13(14,15)16/h3-6,12H,1-2H3
InChIKeyZMPZQBGRAHQRER-UHFFFAOYSA-N
MW288.29 g/mol
LogP4.02
Rot. Bonds2

About 3,4-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfanyl-2H-furan-5-one

3,4-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfanyl-2H-furan-5-one (PubChem CID 90015156) has the molecular formula C13H11F3O2S and a molecular weight of 288.29 g/mol. Its IUPAC name is 3,4-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfanyl-2H-furan-5-one.

Molecular Properties

Compound Name3,4-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfanyl-2H-furan-5-one
PubChem CID90015156
Molecular FormulaC13H11F3O2S
Molecular Weight288.29 g/mol
Exact Mass288.04
IUPAC Name3,4-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfanyl-2H-furan-5-one
SMILESCC1=C(C)C(Sc2ccc(C(F)(F)F)cc2)OC1=O
InChIInChI=1S/C13H11F3O2S/c1-7-8(2)12(18-11(7)17)19-10-5-3-9(4-6-10)13(14,15)16/h3-6,12H,1-2H3
InChIKeyZMPZQBGRAHQRER-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Methyl (2E)-3-[4-(methylsulfanyl)phenyl]prop-2-enoate
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2-Phenyl-4,5-dihydro-thiophene-3-carboxylic acid ethyl ester
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ethyl (E)-4-benzylsulfanylbut-2-enoate
CID 12155113
Ethyl 3-((4-methylphenyl)thio)propionate
CID 3020476
Difluoro-p-tolylsulfanyl-acetic acid ethyl ester
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(4-Trifluoromethyl-phenylsulfanyl)-acetic acid ethyl ester
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Methyl 3-benzylthio-3-fluoro-2-trifluoromethylacrylate
CID 561313

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfanyl-2H-furan-5-one?
The IUPAC name of 3,4-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfanyl-2H-furan-5-one (CID 90015156) is 3,4-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfanyl-2H-furan-5-one.
What is the SMILES notation for 3,4-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfanyl-2H-furan-5-one?
The canonical SMILES for 3,4-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfanyl-2H-furan-5-one is CC1=C(C)C(Sc2ccc(C(F)(F)F)cc2)OC1=O.
What is the InChIKey of 3,4-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfanyl-2H-furan-5-one?
The InChIKey is ZMPZQBGRAHQRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O2S/c1-7-8(2)12(18-11(7)17)19-10-5-3-9(4-6-10)13(14,15)16/h3-6,12H,1-2H3.
What are the key properties of 3,4-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfanyl-2H-furan-5-one?
3,4-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfanyl-2H-furan-5-one has a molecular weight of 288.29 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfanyl-2H-furan-5-one is sourced from PubChem (CID 90015156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).