1-[5-(3-methylbutylsulfanyl)furan-2-yl]ethanone

C11H16O2S — CID 107750503

IUPAC1-[5-(3-methylbutylsulfanyl)furan-2-yl]ethanone
SMILESCC(=O)c1ccc(SCCC(C)C)o1
InChIInChI=1S/C11H16O2S/c1-8(2)6-7-14-11-5-4-10(13-11)9(3)12/h4-5,8H,6-7H2,1-3H3
InChIKeyDICZSPLGGXRKMF-UHFFFAOYSA-N
MW212.31 g/mol
LogP3.62
Rot. Bonds5

About 1-[5-(3-methylbutylsulfanyl)furan-2-yl]ethanone

1-[5-(3-methylbutylsulfanyl)furan-2-yl]ethanone (PubChem CID 107750503) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 1-[5-(3-methylbutylsulfanyl)furan-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3-methylbutylsulfanyl)furan-2-yl]ethanone
PubChem CID107750503
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name1-[5-(3-methylbutylsulfanyl)furan-2-yl]ethanone
SMILESCC(=O)c1ccc(SCCC(C)C)o1
InChIInChI=1S/C11H16O2S/c1-8(2)6-7-14-11-5-4-10(13-11)9(3)12/h4-5,8H,6-7H2,1-3H3
InChIKeyDICZSPLGGXRKMF-UHFFFAOYSA-N
XLogP3.62
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[5-(3-methylbutylsulfanyl)furan-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-(oxolan-2-ylmethylsulfanyl)furan-2-yl]ethanone
CID 106494662
5-pentylsulfanylfuran-2-carboxylic acid
CID 21162492
1-[5-[2-methylpropyl(propan-2-yl)amino]furan-2-yl]ethanone
CID 104651665
5-(2-aminoethylsulfanyl)furan-2-carboxylic acid
CID 63942556
5-(3-hydroxy-2-methylpropyl)sulfanylfuran-2-carboxylic acid
CID 66104193
5-decylsulfanylfuran-2-carboxylic acid
CID 21327068
1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-yl]ethanone
CID 113437432
5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]furan-2-carboxylic acid
CID 63943546
1-[2-chloro-4-(3-methylbutylsulfanyl)phenyl]ethanone
CID 107750492
1-[5-(2,5-dimethylphenyl)sulfanylfuran-2-yl]ethanone
CID 104651891
5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63941798
1-[5-(5-methylpyrimidin-2-yl)sulfanylfuran-2-yl]ethanone
CID 104651919

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methylbutylsulfanyl)furan-2-yl]ethanone?
The IUPAC name of 1-[5-(3-methylbutylsulfanyl)furan-2-yl]ethanone (CID 107750503) is 1-[5-(3-methylbutylsulfanyl)furan-2-yl]ethanone.
What is the SMILES notation for 1-[5-(3-methylbutylsulfanyl)furan-2-yl]ethanone?
The canonical SMILES for 1-[5-(3-methylbutylsulfanyl)furan-2-yl]ethanone is CC(=O)c1ccc(SCCC(C)C)o1.
What is the InChIKey of 1-[5-(3-methylbutylsulfanyl)furan-2-yl]ethanone?
The InChIKey is DICZSPLGGXRKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-8(2)6-7-14-11-5-4-10(13-11)9(3)12/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 1-[5-(3-methylbutylsulfanyl)furan-2-yl]ethanone?
1-[5-(3-methylbutylsulfanyl)furan-2-yl]ethanone has a molecular weight of 212.31 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methylbutylsulfanyl)furan-2-yl]ethanone is sourced from PubChem (CID 107750503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).