4-chloro-3-(2-methylpropylsulfanyl)-2-phenyl-2H-furan-5-one

C14H15ClO2S — CID 13295202

IUPAC4-chloro-3-(2-methylpropylsulfanyl)-2-phenyl-2H-furan-5-one
SMILESCC(C)CSC1=C(Cl)C(=O)OC1c1ccccc1
InChIInChI=1S/C14H15ClO2S/c1-9(2)8-18-13-11(15)14(16)17-12(13)10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3
InChIKeyAIIJLFHYUAFRRP-UHFFFAOYSA-N
MW282.79 g/mol
LogP4.12
Rot. Bonds4

About 4-chloro-3-(2-methylpropylsulfanyl)-2-phenyl-2H-furan-5-one

4-chloro-3-(2-methylpropylsulfanyl)-2-phenyl-2H-furan-5-one (PubChem CID 13295202) has the molecular formula C14H15ClO2S and a molecular weight of 282.79 g/mol. Its IUPAC name is 4-chloro-3-(2-methylpropylsulfanyl)-2-phenyl-2H-furan-5-one.

Molecular Properties

Compound Name4-chloro-3-(2-methylpropylsulfanyl)-2-phenyl-2H-furan-5-one
PubChem CID13295202
Molecular FormulaC14H15ClO2S
Molecular Weight282.79 g/mol
Exact Mass282.05
IUPAC Name4-chloro-3-(2-methylpropylsulfanyl)-2-phenyl-2H-furan-5-one
SMILESCC(C)CSC1=C(Cl)C(=O)OC1c1ccccc1
InChIInChI=1S/C14H15ClO2S/c1-9(2)8-18-13-11(15)14(16)17-12(13)10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3
InChIKeyAIIJLFHYUAFRRP-UHFFFAOYSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.79
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-chloro-3-(2-methylpropylsulfanyl)-2-phenyl-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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2-methylpropylsulfanyl)-2-phenyl-2H-furan-5-one?
The IUPAC name of 4-chloro-3-(2-methylpropylsulfanyl)-2-phenyl-2H-furan-5-one (CID 13295202) is 4-chloro-3-(2-methylpropylsulfanyl)-2-phenyl-2H-furan-5-one.
What is the SMILES notation for 4-chloro-3-(2-methylpropylsulfanyl)-2-phenyl-2H-furan-5-one?
The canonical SMILES for 4-chloro-3-(2-methylpropylsulfanyl)-2-phenyl-2H-furan-5-one is CC(C)CSC1=C(Cl)C(=O)OC1c1ccccc1.
What is the InChIKey of 4-chloro-3-(2-methylpropylsulfanyl)-2-phenyl-2H-furan-5-one?
The InChIKey is AIIJLFHYUAFRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO2S/c1-9(2)8-18-13-11(15)14(16)17-12(13)10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3.
What are the key properties of 4-chloro-3-(2-methylpropylsulfanyl)-2-phenyl-2H-furan-5-one?
4-chloro-3-(2-methylpropylsulfanyl)-2-phenyl-2H-furan-5-one has a molecular weight of 282.79 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2-methylpropylsulfanyl)-2-phenyl-2H-furan-5-one is sourced from PubChem (CID 13295202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).