4-(4-fluorophenyl)sulfanyl-5,5-dimethylfuran-2-one

C12H11FO2S — CID 10537890

IUPAC4-(4-fluorophenyl)sulfanyl-5,5-dimethylfuran-2-one
SMILESCC1(C)OC(=O)C=C1Sc1ccc(F)cc1
InChIInChI=1S/C12H11FO2S/c1-12(2)10(7-11(14)15-12)16-9-5-3-8(13)4-6-9/h3-7H,1-2H3
InChIKeyBVXJDROJMFCOCO-UHFFFAOYSA-N
MW238.28 g/mol
LogP3.14
Rot. Bonds2

About 4-(4-fluorophenyl)sulfanyl-5,5-dimethylfuran-2-one

4-(4-fluorophenyl)sulfanyl-5,5-dimethylfuran-2-one (PubChem CID 10537890) has the molecular formula C12H11FO2S and a molecular weight of 238.28 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfanyl-5,5-dimethylfuran-2-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfanyl-5,5-dimethylfuran-2-one
PubChem CID10537890
Molecular FormulaC12H11FO2S
Molecular Weight238.28 g/mol
Exact Mass238.05
IUPAC Name4-(4-fluorophenyl)sulfanyl-5,5-dimethylfuran-2-one
SMILESCC1(C)OC(=O)C=C1Sc1ccc(F)cc1
InChIInChI=1S/C12H11FO2S/c1-12(2)10(7-11(14)15-12)16-9-5-3-8(13)4-6-9/h3-7H,1-2H3
InChIKeyBVXJDROJMFCOCO-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfanyl-5,5-dimethylfuran-2-one?
The IUPAC name of 4-(4-fluorophenyl)sulfanyl-5,5-dimethylfuran-2-one (CID 10537890) is 4-(4-fluorophenyl)sulfanyl-5,5-dimethylfuran-2-one.
What is the SMILES notation for 4-(4-fluorophenyl)sulfanyl-5,5-dimethylfuran-2-one?
The canonical SMILES for 4-(4-fluorophenyl)sulfanyl-5,5-dimethylfuran-2-one is CC1(C)OC(=O)C=C1Sc1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)sulfanyl-5,5-dimethylfuran-2-one?
The InChIKey is BVXJDROJMFCOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO2S/c1-12(2)10(7-11(14)15-12)16-9-5-3-8(13)4-6-9/h3-7H,1-2H3.
What are the key properties of 4-(4-fluorophenyl)sulfanyl-5,5-dimethylfuran-2-one?
4-(4-fluorophenyl)sulfanyl-5,5-dimethylfuran-2-one has a molecular weight of 238.28 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfanyl-5,5-dimethylfuran-2-one is sourced from PubChem (CID 10537890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).