3-(3-chlorophenyl)-5-hydroxy-5-methyl-4-thiophen-2-ylfuran-2-one

C15H11ClO3S — CID 69102691

IUPAC3-(3-chlorophenyl)-5-hydroxy-5-methyl-4-thiophen-2-ylfuran-2-one
SMILESCC1(O)OC(=O)C(c2cccc(Cl)c2)=C1c1cccs1
InChIInChI=1S/C15H11ClO3S/c1-15(18)13(11-6-3-7-20-11)12(14(17)19-15)9-4-2-5-10(16)8-9/h2-8,18H,1H3
InChIKeyAQLGWEQRYYFKGO-UHFFFAOYSA-N
MW306.77 g/mol
LogP3.58
Rot. Bonds2

About 3-(3-chlorophenyl)-5-hydroxy-5-methyl-4-thiophen-2-ylfuran-2-one

3-(3-chlorophenyl)-5-hydroxy-5-methyl-4-thiophen-2-ylfuran-2-one (PubChem CID 69102691) has the molecular formula C15H11ClO3S and a molecular weight of 306.77 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-hydroxy-5-methyl-4-thiophen-2-ylfuran-2-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-hydroxy-5-methyl-4-thiophen-2-ylfuran-2-one
PubChem CID69102691
Molecular FormulaC15H11ClO3S
Molecular Weight306.77 g/mol
Exact Mass306.01
IUPAC Name3-(3-chlorophenyl)-5-hydroxy-5-methyl-4-thiophen-2-ylfuran-2-one
SMILESCC1(O)OC(=O)C(c2cccc(Cl)c2)=C1c1cccs1
InChIInChI=1S/C15H11ClO3S/c1-15(18)13(11-6-3-7-20-11)12(14(17)19-15)9-4-2-5-10(16)8-9/h2-8,18H,1H3
InChIKeyAQLGWEQRYYFKGO-UHFFFAOYSA-N
XLogP3.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-hydroxy-5-methyl-4-thiophen-2-ylfuran-2-one?
The IUPAC name of 3-(3-chlorophenyl)-5-hydroxy-5-methyl-4-thiophen-2-ylfuran-2-one (CID 69102691) is 3-(3-chlorophenyl)-5-hydroxy-5-methyl-4-thiophen-2-ylfuran-2-one.
What is the SMILES notation for 3-(3-chlorophenyl)-5-hydroxy-5-methyl-4-thiophen-2-ylfuran-2-one?
The canonical SMILES for 3-(3-chlorophenyl)-5-hydroxy-5-methyl-4-thiophen-2-ylfuran-2-one is CC1(O)OC(=O)C(c2cccc(Cl)c2)=C1c1cccs1.
What is the InChIKey of 3-(3-chlorophenyl)-5-hydroxy-5-methyl-4-thiophen-2-ylfuran-2-one?
The InChIKey is AQLGWEQRYYFKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO3S/c1-15(18)13(11-6-3-7-20-11)12(14(17)19-15)9-4-2-5-10(16)8-9/h2-8,18H,1H3.
What are the key properties of 3-(3-chlorophenyl)-5-hydroxy-5-methyl-4-thiophen-2-ylfuran-2-one?
3-(3-chlorophenyl)-5-hydroxy-5-methyl-4-thiophen-2-ylfuran-2-one has a molecular weight of 306.77 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-hydroxy-5-methyl-4-thiophen-2-ylfuran-2-one is sourced from PubChem (CID 69102691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).