6-(5-methylthiophen-2-yl)-6-oxohexanoic acid

C11H14O3S — CID 43446803

IUPAC6-(5-methylthiophen-2-yl)-6-oxohexanoic acid
SMILESCc1ccc(C(=O)CCCCC(=O)O)s1
InChIInChI=1S/C11H14O3S/c1-8-6-7-10(15-8)9(12)4-2-3-5-11(13)14/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyYYQNZFVXJRHJJT-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.88
Rot. Bonds6

About 6-(5-methylthiophen-2-yl)-6-oxohexanoic acid

6-(5-methylthiophen-2-yl)-6-oxohexanoic acid (PubChem CID 43446803) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 6-(5-methylthiophen-2-yl)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(5-methylthiophen-2-yl)-6-oxohexanoic acid
PubChem CID43446803
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name6-(5-methylthiophen-2-yl)-6-oxohexanoic acid
SMILESCc1ccc(C(=O)CCCCC(=O)O)s1
InChIInChI=1S/C11H14O3S/c1-8-6-7-10(15-8)9(12)4-2-3-5-11(13)14/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyYYQNZFVXJRHJJT-UHFFFAOYSA-N
XLogP2.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(5-methylthiophen-2-yl)-5-oxopentanoic acid
CID 2760078
4-hydroxy-1-(5-methylthiophen-2-yl)butan-1-one
CID 11819730
4-ethylsulfonyl-1-(5-methylthiophen-2-yl)butan-1-one
CID 114974581
1-(5-methylthiophen-2-yl)octane-1,3-dione
CID 43138829
4-amino-1-(5-methylthiophen-2-yl)pentan-1-one
CID 116571604
5-[5-[(4-methylphenyl)methyl]thiophen-2-yl]-5-oxopentanoic acid
CID 10851902
4-methoxy-4-methyl-1-(5-methylthiophen-2-yl)pentan-1-one
CID 103024423
(4S)-4,5-dihydroxy-1-(5-methylthiophen-2-yl)pentan-1-one
CID 149121842
4-(benzenesulfonyl)-1-[5-(5-methylthiophen-2-yl)thiophen-2-yl]butan-1-one
CID 101095190
N-cyclohexyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 18108619
ethyl 3-chloro-4-[7-(5-methylthiophen-2-yl)-7-oxoheptoxy]benzoate
CID 10070062
3-(2,2-difluoroethoxy)-1-(5-methylthiophen-2-yl)propan-1-one
CID 103147023

Frequently Asked Questions

What is the IUPAC name of 6-(5-methylthiophen-2-yl)-6-oxohexanoic acid?
The IUPAC name of 6-(5-methylthiophen-2-yl)-6-oxohexanoic acid (CID 43446803) is 6-(5-methylthiophen-2-yl)-6-oxohexanoic acid.
What is the SMILES notation for 6-(5-methylthiophen-2-yl)-6-oxohexanoic acid?
The canonical SMILES for 6-(5-methylthiophen-2-yl)-6-oxohexanoic acid is Cc1ccc(C(=O)CCCCC(=O)O)s1.
What is the InChIKey of 6-(5-methylthiophen-2-yl)-6-oxohexanoic acid?
The InChIKey is YYQNZFVXJRHJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-8-6-7-10(15-8)9(12)4-2-3-5-11(13)14/h6-7H,2-5H2,1H3,(H,13,14).
What are the key properties of 6-(5-methylthiophen-2-yl)-6-oxohexanoic acid?
6-(5-methylthiophen-2-yl)-6-oxohexanoic acid has a molecular weight of 226.30 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methylthiophen-2-yl)-6-oxohexanoic acid is sourced from PubChem (CID 43446803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).