2-(hydroxymethyl)-1-thiophen-2-ylhexan-1-one

C11H16O2S — CID 102171022

IUPAC2-(hydroxymethyl)-1-thiophen-2-ylhexan-1-one
SMILESCCCCC(CO)C(=O)c1cccs1
InChIInChI=1S/C11H16O2S/c1-2-3-5-9(8-12)11(13)10-6-4-7-14-10/h4,6-7,9,12H,2-3,5,8H2,1H3
InChIKeyWZINGZMZJSEWOX-UHFFFAOYSA-N
MW212.31 g/mol
LogP2.73
Rot. Bonds6

About 2-(hydroxymethyl)-1-thiophen-2-ylhexan-1-one

2-(hydroxymethyl)-1-thiophen-2-ylhexan-1-one (PubChem CID 102171022) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1-thiophen-2-ylhexan-1-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-1-thiophen-2-ylhexan-1-one
PubChem CID102171022
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name2-(hydroxymethyl)-1-thiophen-2-ylhexan-1-one
SMILESCCCCC(CO)C(=O)c1cccs1
InChIInChI=1S/C11H16O2S/c1-2-3-5-9(8-12)11(13)10-6-4-7-14-10/h4,6-7,9,12H,2-3,5,8H2,1H3
InChIKeyWZINGZMZJSEWOX-UHFFFAOYSA-N
XLogP2.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Ethyl-4,4,4-trifluoro-3-hydroxy-1-(2-thienyl)-3-(trifluoromethyl)-1-butanone
CID 294204
2(3H)-Furanone, dihydro-4-(2-thienylcarbonyl)-
CID 2801357
(2S)-2-ethyl-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-yl-3-(trifluoromethyl)butan-1-one
CID 5771645
4-Hydroxy-1-(2-thienyl)-1-pentanone
CID 154562
1-(2-Thienyl)-3-hydroxy-4,4,4-trifluoro-1-butanone
CID 10857086
3-Oxo-2-(thiophene-2-carbonyl)butyric acid methyl ester
CID 2760274
Ethyl 2-ethyl-3-oxo-4-(2-thienyl)butanoate
CID 21635575
beta-Methyl-delta-oxo-2-thiophenepentanoic acid
CID 2759974
1-Butanone, 4-hydroxy-1-(2-thienyl)-
CID 10654724
Methyl 2-methyl-3-oxo-3-(thiophen-2-yl)propanoate
CID 12341858
2-Hydroxy-2-methyl-1-thiophen-2-ylpropan-1-one
CID 14977727
2-Thylhexanoic acid
CID 69343472

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-1-thiophen-2-ylhexan-1-one?
The IUPAC name of 2-(hydroxymethyl)-1-thiophen-2-ylhexan-1-one (CID 102171022) is 2-(hydroxymethyl)-1-thiophen-2-ylhexan-1-one.
What is the SMILES notation for 2-(hydroxymethyl)-1-thiophen-2-ylhexan-1-one?
The canonical SMILES for 2-(hydroxymethyl)-1-thiophen-2-ylhexan-1-one is CCCCC(CO)C(=O)c1cccs1.
What is the InChIKey of 2-(hydroxymethyl)-1-thiophen-2-ylhexan-1-one?
The InChIKey is WZINGZMZJSEWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-2-3-5-9(8-12)11(13)10-6-4-7-14-10/h4,6-7,9,12H,2-3,5,8H2,1H3.
What are the key properties of 2-(hydroxymethyl)-1-thiophen-2-ylhexan-1-one?
2-(hydroxymethyl)-1-thiophen-2-ylhexan-1-one has a molecular weight of 212.31 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1-thiophen-2-ylhexan-1-one is sourced from PubChem (CID 102171022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).