4-methyl-4-(5-methylthiophen-2-yl)pentan-2-one

C11H16OS — CID 12862892

IUPAC4-methyl-4-(5-methylthiophen-2-yl)pentan-2-one
SMILESCC(=O)CC(C)(C)c1ccc(C)s1
InChIInChI=1S/C11H16OS/c1-8(12)7-11(3,4)10-6-5-9(2)13-10/h5-6H,7H2,1-4H3
InChIKeyYCUSNARUJKBDHH-UHFFFAOYSA-N
MW196.31 g/mol
LogP3.31
Rot. Bonds3

About 4-methyl-4-(5-methylthiophen-2-yl)pentan-2-one

4-methyl-4-(5-methylthiophen-2-yl)pentan-2-one (PubChem CID 12862892) has the molecular formula C11H16OS and a molecular weight of 196.31 g/mol. Its IUPAC name is 4-methyl-4-(5-methylthiophen-2-yl)pentan-2-one.

Molecular Properties

Compound Name4-methyl-4-(5-methylthiophen-2-yl)pentan-2-one
PubChem CID12862892
Molecular FormulaC11H16OS
Molecular Weight196.31 g/mol
Exact Mass196.09
IUPAC Name4-methyl-4-(5-methylthiophen-2-yl)pentan-2-one
SMILESCC(=O)CC(C)(C)c1ccc(C)s1
InChIInChI=1S/C11H16OS/c1-8(12)7-11(3,4)10-6-5-9(2)13-10/h5-6H,7H2,1-4H3
InChIKeyYCUSNARUJKBDHH-UHFFFAOYSA-N
XLogP3.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-3-(5-methylthiophen-2-yl)butanoic acid
CID 55271157
2-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]-5-methylthiophene
CID 90399412
(3R)-3-amino-3-(5-methylthiophen-2-yl)butan-1-ol
CID 131128260
trimethyl (5-methylthiophen-2-yl)methanetricarboxylate
CID 132610042
3-methyl-3-[5-(trifluoromethyl)thiophen-2-yl]butanoic acid
CID 68906860
2-(5-methylthiophen-2-yl)hexan-2-ol
CID 114910500
4-(3,5-dimethylphenyl)-4-methylpentan-2-one
CID 64715296
3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)butan-2-one
CID 139255824
4-(5-methylthiophen-2-yl)heptan-4-ol
CID 114866164
(2R)-2-cyclopentyl-2-(5-methylthiophen-2-yl)propanoic acid
CID 68974861
4-[4-(dimethylamino)phenyl]-4-methylpentan-2-one
CID 30469812
1,1,1-trifluoro-2-(5-methylthiophen-2-yl)butan-2-ol
CID 83957671

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(5-methylthiophen-2-yl)pentan-2-one?
The IUPAC name of 4-methyl-4-(5-methylthiophen-2-yl)pentan-2-one (CID 12862892) is 4-methyl-4-(5-methylthiophen-2-yl)pentan-2-one.
What is the SMILES notation for 4-methyl-4-(5-methylthiophen-2-yl)pentan-2-one?
The canonical SMILES for 4-methyl-4-(5-methylthiophen-2-yl)pentan-2-one is CC(=O)CC(C)(C)c1ccc(C)s1.
What is the InChIKey of 4-methyl-4-(5-methylthiophen-2-yl)pentan-2-one?
The InChIKey is YCUSNARUJKBDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS/c1-8(12)7-11(3,4)10-6-5-9(2)13-10/h5-6H,7H2,1-4H3.
What are the key properties of 4-methyl-4-(5-methylthiophen-2-yl)pentan-2-one?
4-methyl-4-(5-methylthiophen-2-yl)pentan-2-one has a molecular weight of 196.31 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(5-methylthiophen-2-yl)pentan-2-one is sourced from PubChem (CID 12862892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).