5-tert-Butyl-3-(phenylthio)-2(5H)-furanone

C14H16O2S — CID 369519

IUPAC2-tert-butyl-4-phenylsulfanyl-2H-furan-5-one
SMILESCC(C)(C)C1C=C(C(=O)O1)SC2=CC=CC=C2
InChIInChI=1S/C14H16O2S/c1-14(2,3)12-9-11(13(15)16-12)17-10-7-5-4-6-8-10/h4-9,12H,1-3H3
InChIKeyVMWPFAJHZPXAMW-UHFFFAOYSA-N
MW248.34 g/mol
LogP4.30
Rot. Bonds3

About 5-tert-Butyl-3-(phenylthio)-2(5H)-furanone

5-tert-Butyl-3-(phenylthio)-2(5H)-furanone (PubChem CID 369519) has the molecular formula C14H16O2S and a molecular weight of 248.34 g/mol. Its IUPAC name is 2-tert-butyl-4-phenylsulfanyl-2H-furan-5-one.

Molecular Properties

Compound Name5-tert-Butyl-3-(phenylthio)-2(5H)-furanone
PubChem CID369519
Molecular FormulaC14H16O2S
Molecular Weight248.34 g/mol
Exact Mass248.09
IUPAC Name2-tert-butyl-4-phenylsulfanyl-2H-furan-5-one
SMILESCC(C)(C)C1C=C(C(=O)O1)SC2=CC=CC=C2
InChIInChI=1S/C14H16O2S/c1-14(2,3)12-9-11(13(15)16-12)17-10-7-5-4-6-8-10/h4-9,12H,1-3H3
InChIKeyVMWPFAJHZPXAMW-UHFFFAOYSA-N
XLogP4.30
TPSA51.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity322

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-tert-Butyl-3-(phenylthio)-2(5H)-furanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2E,4E)-5-hydroxy-2-phenylsulfanylpenta-2,4-dienoate
CID 14373064
2-Propenoic acid, 2-(phenylthio)ethyl ester
CID 22676929
Acrylic acid, 3-(phenylthio)-, ethyl ester
CID 5373873
3-(Phenylthio)-2(5H)-furanone
CID 341958
5-Methyl-3-(phenylthio)-2(5H)-furanone
CID 369518
ethyl (E)-3-phenylsulfanylprop-2-enoate
CID 5383936
4-(4-Fluorophenyl)sulfanyl-5,5-dimethylfuran-2-one
CID 10537890
5,5-Dimethyl-4-(phenylsulfanyl)furan-2(5H)-one
CID 336047
2-Butenoic acid, 3-(phenylthio)-, ethyl ester
CID 5373094
Dimethyl 2-(phenylthio)fumarate
CID 13075156
Ethyl 3-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate
CID 15642673
4-methyl-2-phenylsulfanyl-2H-furan-5-one
CID 138970362

Frequently Asked Questions

What is the IUPAC name of 5-tert-Butyl-3-(phenylthio)-2(5H)-furanone?
The IUPAC name of 5-tert-Butyl-3-(phenylthio)-2(5H)-furanone (CID 369519) is 2-tert-butyl-4-phenylsulfanyl-2H-furan-5-one.
What is the SMILES notation for 5-tert-Butyl-3-(phenylthio)-2(5H)-furanone?
The canonical SMILES for 5-tert-Butyl-3-(phenylthio)-2(5H)-furanone is CC(C)(C)C1C=C(C(=O)O1)SC2=CC=CC=C2.
What is the InChIKey of 5-tert-Butyl-3-(phenylthio)-2(5H)-furanone?
The InChIKey is VMWPFAJHZPXAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S/c1-14(2,3)12-9-11(13(15)16-12)17-10-7-5-4-6-8-10/h4-9,12H,1-3H3.
What are the key properties of 5-tert-Butyl-3-(phenylthio)-2(5H)-furanone?
5-tert-Butyl-3-(phenylthio)-2(5H)-furanone has a molecular weight of 248.34 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-Butyl-3-(phenylthio)-2(5H)-furanone is sourced from PubChem (CID 369519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).