6-(2-methylfuran-3-yl)sulfanylhexan-3-one

C11H16O2S — CID 104922699

IUPAC6-(2-methylfuran-3-yl)sulfanylhexan-3-one
SMILESCCC(=O)CCCSc1ccoc1C
InChIInChI=1S/C11H16O2S/c1-3-10(12)5-4-8-14-11-6-7-13-9(11)2/h6-7H,3-5,8H2,1-2H3
InChIKeyCRZHWKKDYJZLPU-UHFFFAOYSA-N
MW212.31 g/mol
LogP3.44
Rot. Bonds6

About 6-(2-methylfuran-3-yl)sulfanylhexan-3-one

6-(2-methylfuran-3-yl)sulfanylhexan-3-one (PubChem CID 104922699) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 6-(2-methylfuran-3-yl)sulfanylhexan-3-one.

Molecular Properties

Compound Name6-(2-methylfuran-3-yl)sulfanylhexan-3-one
PubChem CID104922699
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name6-(2-methylfuran-3-yl)sulfanylhexan-3-one
SMILESCCC(=O)CCCSc1ccoc1C
InChIInChI=1S/C11H16O2S/c1-3-10(12)5-4-8-14-11-6-7-13-9(11)2/h6-7H,3-5,8H2,1-2H3
InChIKeyCRZHWKKDYJZLPU-UHFFFAOYSA-N
XLogP3.44
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-3-(2-methylfuran-3-yl)sulfanylpropan-1-one
CID 107781225
5-(2-methylfuran-3-yl)sulfanylpentanimidamide
CID 107780480
methyl 2-(ethylamino)-2-methyl-5-(2-methylfuran-3-yl)sulfanylpentanoate
CID 107782200
6-(4-propan-2-ylphenyl)sulfanylhexan-3-one
CID 106802206
2-amino-2-ethyl-5-(2-methylfuran-3-yl)sulfanylpentan-1-ol
CID 107784664
methyl 5-acetyloxyhexanoate;1-(2-methylfuran-3-yl)sulfanylbutan-2-one
CID 175132925
N'-hydroxy-3-(2-methylfuran-3-yl)sulfanylpropanimidamide
CID 107780325
2-amino-2-methyl-4-(2-methylfuran-3-yl)sulfanylbutanoic acid
CID 107782239
2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid
CID 107779054
methyl 2-methyl-6-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)hexanoate
CID 107782098
1-amino-2-methyl-6-(2-methylfuran-3-yl)sulfanylhexan-2-ol
CID 107784729
ethyl 2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoate
CID 107779061

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylfuran-3-yl)sulfanylhexan-3-one?
The IUPAC name of 6-(2-methylfuran-3-yl)sulfanylhexan-3-one (CID 104922699) is 6-(2-methylfuran-3-yl)sulfanylhexan-3-one.
What is the SMILES notation for 6-(2-methylfuran-3-yl)sulfanylhexan-3-one?
The canonical SMILES for 6-(2-methylfuran-3-yl)sulfanylhexan-3-one is CCC(=O)CCCSc1ccoc1C.
What is the InChIKey of 6-(2-methylfuran-3-yl)sulfanylhexan-3-one?
The InChIKey is CRZHWKKDYJZLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-3-10(12)5-4-8-14-11-6-7-13-9(11)2/h6-7H,3-5,8H2,1-2H3.
What are the key properties of 6-(2-methylfuran-3-yl)sulfanylhexan-3-one?
6-(2-methylfuran-3-yl)sulfanylhexan-3-one has a molecular weight of 212.31 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylfuran-3-yl)sulfanylhexan-3-one is sourced from PubChem (CID 104922699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).