2-(hydroxymethyl)-1-(3-methylthiophen-2-yl)butan-1-one

C10H14O2S — CID 116923143

IUPAC2-(hydroxymethyl)-1-(3-methylthiophen-2-yl)butan-1-one
SMILESCCC(CO)C(=O)c1sccc1C
InChIInChI=1S/C10H14O2S/c1-3-8(6-11)9(12)10-7(2)4-5-13-10/h4-5,8,11H,3,6H2,1-2H3
InChIKeyCFELGFFNDUWPPI-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.26
Rot. Bonds4

About 2-(hydroxymethyl)-1-(3-methylthiophen-2-yl)butan-1-one

2-(hydroxymethyl)-1-(3-methylthiophen-2-yl)butan-1-one (PubChem CID 116923143) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1-(3-methylthiophen-2-yl)butan-1-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-1-(3-methylthiophen-2-yl)butan-1-one
PubChem CID116923143
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name2-(hydroxymethyl)-1-(3-methylthiophen-2-yl)butan-1-one
SMILESCCC(CO)C(=O)c1sccc1C
InChIInChI=1S/C10H14O2S/c1-3-8(6-11)9(12)10-7(2)4-5-13-10/h4-5,8,11H,3,6H2,1-2H3
InChIKeyCFELGFFNDUWPPI-UHFFFAOYSA-N
XLogP2.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(hydroxymethyl)-3-methyl-1-(3-methylthiophen-2-yl)butan-1-one
CID 116923381
2-hydroxy-3,3-dimethyl-1-(3-methylthiophen-2-yl)butan-1-one
CID 103456225
2-ethoxy-3-methyl-1-(3-methylthiophen-2-yl)butan-1-one
CID 116708890
6-amino-2-methyl-1-(3-methylthiophen-2-yl)heptan-1-one
CID 116574175
3-amino-1-(3-methylthiophen-2-yl)hexan-1-one
CID 116607807
2-(3-methylthiophen-2-yl)-2-oxoacetamide
CID 116924521
2-[(3-methylthiophene-2-carbonyl)amino]butanoic acid
CID 43387169
ethane;3-methylthiophene-2-carboxylic acid
CID 142138544
3-methyl-1-(3-methylthiophen-2-yl)hexan-1-one
CID 114968690
ethyl (Z)-2-methyl-3-(3-methylthiophen-2-yl)but-2-enoate
CID 104503630
N-(aminomethyl)-3-methylthiophene-2-carboxamide
CID 169257485
3-methyl-N-pent-1-yn-3-ylthiophene-2-carboxamide
CID 103579009

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-1-(3-methylthiophen-2-yl)butan-1-one?
The IUPAC name of 2-(hydroxymethyl)-1-(3-methylthiophen-2-yl)butan-1-one (CID 116923143) is 2-(hydroxymethyl)-1-(3-methylthiophen-2-yl)butan-1-one.
What is the SMILES notation for 2-(hydroxymethyl)-1-(3-methylthiophen-2-yl)butan-1-one?
The canonical SMILES for 2-(hydroxymethyl)-1-(3-methylthiophen-2-yl)butan-1-one is CCC(CO)C(=O)c1sccc1C.
What is the InChIKey of 2-(hydroxymethyl)-1-(3-methylthiophen-2-yl)butan-1-one?
The InChIKey is CFELGFFNDUWPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-3-8(6-11)9(12)10-7(2)4-5-13-10/h4-5,8,11H,3,6H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-1-(3-methylthiophen-2-yl)butan-1-one?
2-(hydroxymethyl)-1-(3-methylthiophen-2-yl)butan-1-one has a molecular weight of 198.29 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1-(3-methylthiophen-2-yl)butan-1-one is sourced from PubChem (CID 116923143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).