5-butyl-5-[difluoro(phenylsulfanyl)methyl]furan-2-one

C15H16F2O2S — CID 132933237

IUPAC5-butyl-5-[difluoro(phenylsulfanyl)methyl]furan-2-one
SMILESCCCCC1(C(F)(F)Sc2ccccc2)C=CC(=O)O1
InChIInChI=1S/C15H16F2O2S/c1-2-3-10-14(11-9-13(18)19-14)15(16,17)20-12-7-5-4-6-8-12/h4-9,11H,2-3,10H2,1H3
InChIKeyBTAWIIOUXTURJC-UHFFFAOYSA-N
MW298.35 g/mol
LogP4.41
Rot. Bonds6

About 5-butyl-5-[difluoro(phenylsulfanyl)methyl]furan-2-one

5-butyl-5-[difluoro(phenylsulfanyl)methyl]furan-2-one (PubChem CID 132933237) has the molecular formula C15H16F2O2S and a molecular weight of 298.35 g/mol. Its IUPAC name is 5-butyl-5-[difluoro(phenylsulfanyl)methyl]furan-2-one.

Molecular Properties

Compound Name5-butyl-5-[difluoro(phenylsulfanyl)methyl]furan-2-one
PubChem CID132933237
Molecular FormulaC15H16F2O2S
Molecular Weight298.35 g/mol
Exact Mass298.08
IUPAC Name5-butyl-5-[difluoro(phenylsulfanyl)methyl]furan-2-one
SMILESCCCCC1(C(F)(F)Sc2ccccc2)C=CC(=O)O1
InChIInChI=1S/C15H16F2O2S/c1-2-3-10-14(11-9-13(18)19-14)15(16,17)20-12-7-5-4-6-8-12/h4-9,11H,2-3,10H2,1H3
InChIKeyBTAWIIOUXTURJC-UHFFFAOYSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-tert-Butyl-3-(phenylthio)-2(5H)-furanone
CID 369519
4-(4-Fluorophenyl)sulfanyl-5,5-dimethylfuran-2-one
CID 10537890
(5Z)-5-(phenylsulfanylmethylidene)-3-(2,2,2-trifluoroethyl)furan-2-one
CID 102178659
5-(Phenylsulfanylmethylidene)-3-(2,2,2-trifluoroethyl)furan-2-one
CID 134854750
5,5-Dimethyl-4-(phenylsulfanyl)furan-2(5H)-one
CID 336047
4-(Phenylthio)-1-oxaspiro[4.4]non-3-en-2-one
CID 586337
1,1-Dimethyl-2-(phenylthio)-2,3-butadienyl acetate
CID 373326
ethyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate
CID 101453692
methyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate
CID 102281937
ethyl (Z)-4,4,4-trifluoro-3-phenylsulfanylbut-2-enoate
CID 59498226
Ethyl 4,4,4-trifluoro-3-phenylsulfanylbut-2-enoate
CID 67544354
3-Phenylsulfanyl-6-(trifluoromethyl)pyran-2-one
CID 91126743

Frequently Asked Questions

What is the IUPAC name of 5-butyl-5-[difluoro(phenylsulfanyl)methyl]furan-2-one?
The IUPAC name of 5-butyl-5-[difluoro(phenylsulfanyl)methyl]furan-2-one (CID 132933237) is 5-butyl-5-[difluoro(phenylsulfanyl)methyl]furan-2-one.
What is the SMILES notation for 5-butyl-5-[difluoro(phenylsulfanyl)methyl]furan-2-one?
The canonical SMILES for 5-butyl-5-[difluoro(phenylsulfanyl)methyl]furan-2-one is CCCCC1(C(F)(F)Sc2ccccc2)C=CC(=O)O1.
What is the InChIKey of 5-butyl-5-[difluoro(phenylsulfanyl)methyl]furan-2-one?
The InChIKey is BTAWIIOUXTURJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2O2S/c1-2-3-10-14(11-9-13(18)19-14)15(16,17)20-12-7-5-4-6-8-12/h4-9,11H,2-3,10H2,1H3.
What are the key properties of 5-butyl-5-[difluoro(phenylsulfanyl)methyl]furan-2-one?
5-butyl-5-[difluoro(phenylsulfanyl)methyl]furan-2-one has a molecular weight of 298.35 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-5-[difluoro(phenylsulfanyl)methyl]furan-2-one is sourced from PubChem (CID 132933237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).