4-(benzenesulfinyl)-2-butyl-2H-furan-5-one

C14H16O3S — CID 14503042

IUPAC4-(benzenesulfinyl)-2-butyl-2H-furan-5-one
SMILESCCCCC1C=C(S(=O)c2ccccc2)C(=O)O1
InChIInChI=1S/C14H16O3S/c1-2-3-7-11-10-13(14(15)17-11)18(16)12-8-5-4-6-9-12/h4-6,8-11H,2-3,7H2,1H3
InChIKeyQJEJABRDDLMWBH-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.79
Rot. Bonds5

About 4-(benzenesulfinyl)-2-butyl-2H-furan-5-one

4-(benzenesulfinyl)-2-butyl-2H-furan-5-one (PubChem CID 14503042) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-(benzenesulfinyl)-2-butyl-2H-furan-5-one.

Molecular Properties

Compound Name4-(benzenesulfinyl)-2-butyl-2H-furan-5-one
PubChem CID14503042
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name4-(benzenesulfinyl)-2-butyl-2H-furan-5-one
SMILESCCCCC1C=C(S(=O)c2ccccc2)C(=O)O1
InChIInChI=1S/C14H16O3S/c1-2-3-7-11-10-13(14(15)17-11)18(16)12-8-5-4-6-9-12/h4-6,8-11H,2-3,7H2,1H3
InChIKeyQJEJABRDDLMWBH-UHFFFAOYSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(benzenesulfinyl)-2-butyl-2H-furan-5-one 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
5-tert-Butyl-3-(phenylthio)-2(5H)-furanone
CID 369519
3-(Phenylthio)-2(5H)-furanone
CID 341958
Acrylic acid, 3-(phenylsulfinyl)-, ethyl ester
CID 6435232
2-(benzenesulfonyl)ethyl (E)-oct-2-enoate
CID 44377391
5-Methyl-3-(phenylthio)-2(5H)-furanone
CID 369518
5,5-Dimethyl-4-(phenylsulfanyl)furan-2(5H)-one
CID 336047
Methyl 2-(benzenesulfinyl)-4-methylpenta-2,3-dienoate
CID 5326167
2-Butenoic acid, 3-(phenylthio)-, ethyl ester
CID 5373094
Dimethyl 2-(phenylthio)fumarate
CID 13075156
3-[(4-Methylphenyl)sulfinyl]-2(5H)-furanone
CID 13610772
4-methyl-2-phenylsulfanyl-2H-furan-5-one
CID 138970362

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfinyl)-2-butyl-2H-furan-5-one?
The IUPAC name of 4-(benzenesulfinyl)-2-butyl-2H-furan-5-one (CID 14503042) is 4-(benzenesulfinyl)-2-butyl-2H-furan-5-one.
What is the SMILES notation for 4-(benzenesulfinyl)-2-butyl-2H-furan-5-one?
The canonical SMILES for 4-(benzenesulfinyl)-2-butyl-2H-furan-5-one is CCCCC1C=C(S(=O)c2ccccc2)C(=O)O1.
What is the InChIKey of 4-(benzenesulfinyl)-2-butyl-2H-furan-5-one?
The InChIKey is QJEJABRDDLMWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c1-2-3-7-11-10-13(14(15)17-11)18(16)12-8-5-4-6-9-12/h4-6,8-11H,2-3,7H2,1H3.
What are the key properties of 4-(benzenesulfinyl)-2-butyl-2H-furan-5-one?
4-(benzenesulfinyl)-2-butyl-2H-furan-5-one has a molecular weight of 264.35 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfinyl)-2-butyl-2H-furan-5-one is sourced from PubChem (CID 14503042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).