5,5-dimethyl-4-(4-methylphenyl)sulfanylfuran-2-one

C13H14O2S — CID 10561683

IUPAC5,5-dimethyl-4-(4-methylphenyl)sulfanylfuran-2-one
SMILESCc1ccc(SC2=CC(=O)OC2(C)C)cc1
InChIInChI=1S/C13H14O2S/c1-9-4-6-10(7-5-9)16-11-8-12(14)15-13(11,2)3/h4-8H,1-3H3
InChIKeyYDCUVKIIJJPZNK-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.31
Rot. Bonds2

About 5,5-dimethyl-4-(4-methylphenyl)sulfanylfuran-2-one

5,5-dimethyl-4-(4-methylphenyl)sulfanylfuran-2-one (PubChem CID 10561683) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is 5,5-dimethyl-4-(4-methylphenyl)sulfanylfuran-2-one.

Molecular Properties

Compound Name5,5-dimethyl-4-(4-methylphenyl)sulfanylfuran-2-one
PubChem CID10561683
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Name5,5-dimethyl-4-(4-methylphenyl)sulfanylfuran-2-one
SMILESCc1ccc(SC2=CC(=O)OC2(C)C)cc1
InChIInChI=1S/C13H14O2S/c1-9-4-6-10(7-5-9)16-11-8-12(14)15-13(11,2)3/h4-8H,1-3H3
InChIKeyYDCUVKIIJJPZNK-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2E)-3-(4-(methylsulfanyl)phenyl)prop-2-enoic acid
CID 735858
(E)-2,2-Dimethyl-5-[2-[4-(methylthio)phenyl]ethenyl]-3(2H)-furanone
CID 15086688
tert-butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 49843703
Methyl (2E)-3-[4-(methylsulfanyl)phenyl]prop-2-enoate
CID 12388112
Ethyl 2-(4-methylphenyl)sulfonylprop-2-enoate
CID 10753435
tert-butyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate
CID 10999613
t-butyl [(S)-p-tolylsulfinyl]acetate
CID 11118618
14738-27-3
CID 271492
4-(4-Fluorophenyl)sulfanyl-5,5-dimethylfuran-2-one
CID 10537890
methyl (E)-3-fluoro-4-[(R)-(4-methylphenyl)sulfinyl]but-2-enoate
CID 71812511
5,5-Dimethyl-4-(phenylsulfanyl)furan-2(5H)-one
CID 336047
tert-butyl (E,4R)-4-(4-tert-butylphenyl)sulfanyl-5-cyclopentylpent-2-enoate
CID 60158850

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-(4-methylphenyl)sulfanylfuran-2-one?
The IUPAC name of 5,5-dimethyl-4-(4-methylphenyl)sulfanylfuran-2-one (CID 10561683) is 5,5-dimethyl-4-(4-methylphenyl)sulfanylfuran-2-one.
What is the SMILES notation for 5,5-dimethyl-4-(4-methylphenyl)sulfanylfuran-2-one?
The canonical SMILES for 5,5-dimethyl-4-(4-methylphenyl)sulfanylfuran-2-one is Cc1ccc(SC2=CC(=O)OC2(C)C)cc1.
What is the InChIKey of 5,5-dimethyl-4-(4-methylphenyl)sulfanylfuran-2-one?
The InChIKey is YDCUVKIIJJPZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2S/c1-9-4-6-10(7-5-9)16-11-8-12(14)15-13(11,2)3/h4-8H,1-3H3.
What are the key properties of 5,5-dimethyl-4-(4-methylphenyl)sulfanylfuran-2-one?
5,5-dimethyl-4-(4-methylphenyl)sulfanylfuran-2-one has a molecular weight of 234.32 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-(4-methylphenyl)sulfanylfuran-2-one is sourced from PubChem (CID 10561683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).