1-(5-methylfuran-3-yl)-3-methylsulfanylpropan-1-one

C9H12O2S — CID 114821180

IUPAC1-(5-methylfuran-3-yl)-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)c1coc(C)c1
InChIInChI=1S/C9H12O2S/c1-7-5-8(6-11-7)9(10)3-4-12-2/h5-6H,3-4H2,1-2H3
InChIKeyNJPBXLBAIHSXRQ-UHFFFAOYSA-N
MW184.26 g/mol
LogP2.52
Rot. Bonds4

About 1-(5-methylfuran-3-yl)-3-methylsulfanylpropan-1-one

1-(5-methylfuran-3-yl)-3-methylsulfanylpropan-1-one (PubChem CID 114821180) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is 1-(5-methylfuran-3-yl)-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(5-methylfuran-3-yl)-3-methylsulfanylpropan-1-one
PubChem CID114821180
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name1-(5-methylfuran-3-yl)-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)c1coc(C)c1
InChIInChI=1S/C9H12O2S/c1-7-5-8(6-11-7)9(10)3-4-12-2/h5-6H,3-4H2,1-2H3
InChIKeyNJPBXLBAIHSXRQ-UHFFFAOYSA-N
XLogP2.52
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-methylfuran-3-yl)hexan-1-one
CID 114966950
3-(5-methylfuran-3-yl)-3-oxopropanenitrile
CID 114820944
2-(3,4-dimethylphenyl)-1-(5-methylfuran-3-yl)ethanone
CID 114821172
1-(4-methoxy-3,5-dimethylphenyl)-3-methylsulfanylpropan-1-one
CID 116830914
1-(5-methylfuran-3-yl)-2-(oxan-4-yl)ethanone
CID 114969173
1-(1-methylpyrazol-4-yl)-3-methylsulfanylpropan-1-one
CID 105082349
N,N,5-trimethylfuran-3-carboxamide
CID 45123510
2-(3-methoxyphenyl)-1-(5-methylfuran-3-yl)ethanone
CID 114821159
2-(2,4-dichlorophenyl)-1-(5-methylfuran-3-yl)ethanone
CID 114967171
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylsulfanylpropan-1-one
CID 146005409
1-(5-methylfuran-3-yl)prop-2-en-1-one
CID 114982418
2-(2-bromothiophen-3-yl)-1-(5-methylfuran-3-yl)ethanone
CID 131140639

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylfuran-3-yl)-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-(5-methylfuran-3-yl)-3-methylsulfanylpropan-1-one (CID 114821180) is 1-(5-methylfuran-3-yl)-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-(5-methylfuran-3-yl)-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-(5-methylfuran-3-yl)-3-methylsulfanylpropan-1-one is CSCCC(=O)c1coc(C)c1.
What is the InChIKey of 1-(5-methylfuran-3-yl)-3-methylsulfanylpropan-1-one?
The InChIKey is NJPBXLBAIHSXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-7-5-8(6-11-7)9(10)3-4-12-2/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-(5-methylfuran-3-yl)-3-methylsulfanylpropan-1-one?
1-(5-methylfuran-3-yl)-3-methylsulfanylpropan-1-one has a molecular weight of 184.26 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylfuran-3-yl)-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 114821180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).