1-(3,4-dimethylphenyl)-2-(2-methylfuran-3-yl)sulfanylpropan-1-one

C16H18O2S — CID 107781187

IUPAC1-(3,4-dimethylphenyl)-2-(2-methylfuran-3-yl)sulfanylpropan-1-one
SMILESCc1ccc(C(=O)C(C)Sc2ccoc2C)cc1C
InChIInChI=1S/C16H18O2S/c1-10-5-6-14(9-11(10)2)16(17)13(4)19-15-7-8-18-12(15)3/h5-9,13H,1-4H3
InChIKeyYOMDFQVONUMAPU-UHFFFAOYSA-N
MW274.38 g/mol
LogP4.57
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-2-(2-methylfuran-3-yl)sulfanylpropan-1-one

1-(3,4-dimethylphenyl)-2-(2-methylfuran-3-yl)sulfanylpropan-1-one (PubChem CID 107781187) has the molecular formula C16H18O2S and a molecular weight of 274.38 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-(2-methylfuran-3-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-(2-methylfuran-3-yl)sulfanylpropan-1-one
PubChem CID107781187
Molecular FormulaC16H18O2S
Molecular Weight274.38 g/mol
Exact Mass274.10
IUPAC Name1-(3,4-dimethylphenyl)-2-(2-methylfuran-3-yl)sulfanylpropan-1-one
SMILESCc1ccc(C(=O)C(C)Sc2ccoc2C)cc1C
InChIInChI=1S/C16H18O2S/c1-10-5-6-14(9-11(10)2)16(17)13(4)19-15-7-8-18-12(15)3/h5-9,13H,1-4H3
InChIKeyYOMDFQVONUMAPU-UHFFFAOYSA-N
XLogP4.57
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-2-(2-methylfuran-3-yl)sulfanylpropan-1-one
CID 114000854
(2S)-1-(3,4-dimethylphenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one
CID 2087651
2-(3-bromophenyl)sulfanyl-1-(3,4-dimethylphenyl)propan-1-one
CID 63407823
2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one
CID 43218388
(2R)-1-(3,4-dimethylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-1-one
CID 27139260
1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 104599588
(2R)-N-butyl-2-(2-methylfuran-3-yl)sulfanylpropanamide
CID 99630869
(2S)-1-(3,4-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 2080407
1-(3,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one
CID 60603523
(2R)-1-(3,4-dimethoxyphenyl)-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 52512922
2-(3,4-dimethylphenyl)sulfanyl-1-(4-methoxyphenyl)propan-1-one
CID 43413679
(2R)-1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7895489

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-(2-methylfuran-3-yl)sulfanylpropan-1-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-(2-methylfuran-3-yl)sulfanylpropan-1-one (CID 107781187) is 1-(3,4-dimethylphenyl)-2-(2-methylfuran-3-yl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-(2-methylfuran-3-yl)sulfanylpropan-1-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-(2-methylfuran-3-yl)sulfanylpropan-1-one is Cc1ccc(C(=O)C(C)Sc2ccoc2C)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-(2-methylfuran-3-yl)sulfanylpropan-1-one?
The InChIKey is YOMDFQVONUMAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2S/c1-10-5-6-14(9-11(10)2)16(17)13(4)19-15-7-8-18-12(15)3/h5-9,13H,1-4H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-(2-methylfuran-3-yl)sulfanylpropan-1-one?
1-(3,4-dimethylphenyl)-2-(2-methylfuran-3-yl)sulfanylpropan-1-one has a molecular weight of 274.38 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-(2-methylfuran-3-yl)sulfanylpropan-1-one is sourced from PubChem (CID 107781187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).