3-(2-methylfuran-3-yl)sulfanylbutan-2-one

C9H12O2S — CID 12980878

IUPAC3-(2-methylfuran-3-yl)sulfanylbutan-2-one
SMILESCC(=O)C(C)Sc1ccoc1C
InChIInChI=1S/C9H12O2S/c1-6(10)8(3)12-9-4-5-11-7(9)2/h4-5,8H,1-3H3
InChIKeyAOEYNSLUBHRZPA-UHFFFAOYSA-N
MW184.26 g/mol
LogP2.66
Rot. Bonds3

About 3-(2-methylfuran-3-yl)sulfanylbutan-2-one

3-(2-methylfuran-3-yl)sulfanylbutan-2-one (PubChem CID 12980878) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is 3-(2-methylfuran-3-yl)sulfanylbutan-2-one.

Molecular Properties

Compound Name3-(2-methylfuran-3-yl)sulfanylbutan-2-one
PubChem CID12980878
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name3-(2-methylfuran-3-yl)sulfanylbutan-2-one
SMILESCC(=O)C(C)Sc1ccoc1C
InChIInChI=1S/C9H12O2S/c1-6(10)8(3)12-9-4-5-11-7(9)2/h4-5,8H,1-3H3
InChIKeyAOEYNSLUBHRZPA-UHFFFAOYSA-N
XLogP2.66
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylfuran-3-yl)sulfanylbutan-2-one?
The IUPAC name of 3-(2-methylfuran-3-yl)sulfanylbutan-2-one (CID 12980878) is 3-(2-methylfuran-3-yl)sulfanylbutan-2-one.
What is the SMILES notation for 3-(2-methylfuran-3-yl)sulfanylbutan-2-one?
The canonical SMILES for 3-(2-methylfuran-3-yl)sulfanylbutan-2-one is CC(=O)C(C)Sc1ccoc1C.
What is the InChIKey of 3-(2-methylfuran-3-yl)sulfanylbutan-2-one?
The InChIKey is AOEYNSLUBHRZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-6(10)8(3)12-9-4-5-11-7(9)2/h4-5,8H,1-3H3.
What are the key properties of 3-(2-methylfuran-3-yl)sulfanylbutan-2-one?
3-(2-methylfuran-3-yl)sulfanylbutan-2-one has a molecular weight of 184.26 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylfuran-3-yl)sulfanylbutan-2-one is sourced from PubChem (CID 12980878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).