5-(phenylsulfanylmethylidene)-3-(2,2,2-trifluoroethyl)furan-2-one

C13H9F3O2S — CID 134854750

IUPAC5-(phenylsulfanylmethylidene)-3-(2,2,2-trifluoroethyl)furan-2-one
SMILESO=C1OC(=CSc2ccccc2)C=C1CC(F)(F)F
InChIInChI=1S/C13H9F3O2S/c14-13(15,16)7-9-6-10(18-12(9)17)8-19-11-4-2-1-3-5-11/h1-6,8H,7H2
InChIKeyMOLHQFFZQIAPSO-UHFFFAOYSA-N
MW286.27 g/mol
LogP4.06
Rot. Bonds3

About 5-(phenylsulfanylmethylidene)-3-(2,2,2-trifluoroethyl)furan-2-one

5-(phenylsulfanylmethylidene)-3-(2,2,2-trifluoroethyl)furan-2-one (PubChem CID 134854750) has the molecular formula C13H9F3O2S and a molecular weight of 286.27 g/mol. Its IUPAC name is 5-(phenylsulfanylmethylidene)-3-(2,2,2-trifluoroethyl)furan-2-one.

Molecular Properties

Compound Name5-(phenylsulfanylmethylidene)-3-(2,2,2-trifluoroethyl)furan-2-one
PubChem CID134854750
Molecular FormulaC13H9F3O2S
Molecular Weight286.27 g/mol
Exact Mass286.03
IUPAC Name5-(phenylsulfanylmethylidene)-3-(2,2,2-trifluoroethyl)furan-2-one
SMILESO=C1OC(=CSc2ccccc2)C=C1CC(F)(F)F
InChIInChI=1S/C13H9F3O2S/c14-13(15,16)7-9-6-10(18-12(9)17)8-19-11-4-2-1-3-5-11/h1-6,8H,7H2
InChIKeyMOLHQFFZQIAPSO-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-Fluoro-2-methyl-5-phenylsulfanyl-4H-pyran-3-carboxylic acid ethyl ester
CID 12586994
(5Z)-5-(phenylsulfanylmethylidene)-3-(2,2,2-trifluoroethyl)furan-2-one
CID 102178659
ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]but-2-enoate
CID 102378508
methyl (2Z)-2-[(4-fluorophenyl)sulfanylmethylidene]pent-4-enoate
CID 176422621
methyl (2Z)-2-[(2-fluorophenyl)sulfanylmethylidene]pent-4-enoate
CID 176422627
4-methyl-2-phenylsulfanyl-2H-furan-5-one
CID 138970362
methyl (E)-3-(4-fluorophenyl)sulfanyl-2-methylprop-2-enoate
CID 59498455
Methyl 3-(4-fluorophenyl)sulfanyl-2-methylprop-2-enoate
CID 72308168
3-Phenylsulfanyl-6-(trifluoromethyl)pyran-2-one
CID 91126743
3-Furancarboxylic acid, 4,5-dihydro-2-methyl-5-(phenylthio)-, ethyl ester
CID 11832287
methyl (2Z)-2-[(phenylsulfanyl)methylene]-4-pentenoate
CID 12950004
methyl (E)-2-methyl-4-phenylsulfanylbut-2-enoate
CID 65648761

Frequently Asked Questions

What is the IUPAC name of 5-(phenylsulfanylmethylidene)-3-(2,2,2-trifluoroethyl)furan-2-one?
The IUPAC name of 5-(phenylsulfanylmethylidene)-3-(2,2,2-trifluoroethyl)furan-2-one (CID 134854750) is 5-(phenylsulfanylmethylidene)-3-(2,2,2-trifluoroethyl)furan-2-one.
What is the SMILES notation for 5-(phenylsulfanylmethylidene)-3-(2,2,2-trifluoroethyl)furan-2-one?
The canonical SMILES for 5-(phenylsulfanylmethylidene)-3-(2,2,2-trifluoroethyl)furan-2-one is O=C1OC(=CSc2ccccc2)C=C1CC(F)(F)F.
What is the InChIKey of 5-(phenylsulfanylmethylidene)-3-(2,2,2-trifluoroethyl)furan-2-one?
The InChIKey is MOLHQFFZQIAPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O2S/c14-13(15,16)7-9-6-10(18-12(9)17)8-19-11-4-2-1-3-5-11/h1-6,8H,7H2.
What are the key properties of 5-(phenylsulfanylmethylidene)-3-(2,2,2-trifluoroethyl)furan-2-one?
5-(phenylsulfanylmethylidene)-3-(2,2,2-trifluoroethyl)furan-2-one has a molecular weight of 286.27 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(phenylsulfanylmethylidene)-3-(2,2,2-trifluoroethyl)furan-2-one is sourced from PubChem (CID 134854750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).