4-ethyl-4-hydroxy-1-thiophen-2-ylhexan-3-one

C12H18O2S — CID 103447105

IUPAC4-ethyl-4-hydroxy-1-thiophen-2-ylhexan-3-one
SMILESCCC(O)(CC)C(=O)CCc1cccs1
InChIInChI=1S/C12H18O2S/c1-3-12(14,4-2)11(13)8-7-10-6-5-9-15-10/h5-6,9,14H,3-4,7-8H2,1-2H3
InChIKeyQWRNIVXIYKOPAH-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.80
Rot. Bonds6

About 4-ethyl-4-hydroxy-1-thiophen-2-ylhexan-3-one

4-ethyl-4-hydroxy-1-thiophen-2-ylhexan-3-one (PubChem CID 103447105) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 4-ethyl-4-hydroxy-1-thiophen-2-ylhexan-3-one.

Molecular Properties

Compound Name4-ethyl-4-hydroxy-1-thiophen-2-ylhexan-3-one
PubChem CID103447105
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name4-ethyl-4-hydroxy-1-thiophen-2-ylhexan-3-one
SMILESCCC(O)(CC)C(=O)CCc1cccs1
InChIInChI=1S/C12H18O2S/c1-3-12(14,4-2)11(13)8-7-10-6-5-9-15-10/h5-6,9,14H,3-4,7-8H2,1-2H3
InChIKeyQWRNIVXIYKOPAH-UHFFFAOYSA-N
XLogP2.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-4-methyl-1-thiophen-2-ylhexan-3-one
CID 116746515
4-methyl-4-morpholin-4-yl-1-thiophen-2-ylhexan-3-one
CID 79065617
N-ethyl-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide
CID 78801832
5-methyl-1-thiophen-2-ylhexan-3-one
CID 63776280
N'-methyl-3-thiophen-2-ylpropanehydrazide
CID 116846300
N-methyl-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide
CID 110733634
5-methyl-1-thiophen-2-ylheptan-3-one
CID 114973234
1-tert-butylsulfanyl-4-thiophen-2-ylbutan-2-one
CID 65133641
4-(2-thiophen-2-ylethyl)heptan-4-ol
CID 114865888
4-methoxy-1-thiophen-2-ylhexan-3-one
CID 116707110
N-[2-(dimethylamino)ethyl]-N-ethyl-3-thiophen-2-ylpropanamide
CID 70852374
3-thiophen-2-yl-1-[2-(trifluoromethyl)phenyl]propan-1-one
CID 114973258

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-hydroxy-1-thiophen-2-ylhexan-3-one?
The IUPAC name of 4-ethyl-4-hydroxy-1-thiophen-2-ylhexan-3-one (CID 103447105) is 4-ethyl-4-hydroxy-1-thiophen-2-ylhexan-3-one.
What is the SMILES notation for 4-ethyl-4-hydroxy-1-thiophen-2-ylhexan-3-one?
The canonical SMILES for 4-ethyl-4-hydroxy-1-thiophen-2-ylhexan-3-one is CCC(O)(CC)C(=O)CCc1cccs1.
What is the InChIKey of 4-ethyl-4-hydroxy-1-thiophen-2-ylhexan-3-one?
The InChIKey is QWRNIVXIYKOPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-3-12(14,4-2)11(13)8-7-10-6-5-9-15-10/h5-6,9,14H,3-4,7-8H2,1-2H3.
What are the key properties of 4-ethyl-4-hydroxy-1-thiophen-2-ylhexan-3-one?
4-ethyl-4-hydroxy-1-thiophen-2-ylhexan-3-one has a molecular weight of 226.34 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-hydroxy-1-thiophen-2-ylhexan-3-one is sourced from PubChem (CID 103447105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).