3-(4,5-dimethylimidazol-1-yl)thiane-3-carboxylic acid

C11H16N2O2S — CID 82235944

IUPAC3-(4,5-dimethylimidazol-1-yl)thiane-3-carboxylic acid
SMILESCc1ncn(C2(C(=O)O)CCCSC2)c1C
InChIInChI=1S/C11H16N2O2S/c1-8-9(2)13(7-12-8)11(10(14)15)4-3-5-16-6-11/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyKBEYCDPUCQGIKE-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.81
Rot. Bonds2

About 3-(4,5-dimethylimidazol-1-yl)thiane-3-carboxylic acid

3-(4,5-dimethylimidazol-1-yl)thiane-3-carboxylic acid (PubChem CID 82235944) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 3-(4,5-dimethylimidazol-1-yl)thiane-3-carboxylic acid.

Molecular Properties

Compound Name3-(4,5-dimethylimidazol-1-yl)thiane-3-carboxylic acid
PubChem CID82235944
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name3-(4,5-dimethylimidazol-1-yl)thiane-3-carboxylic acid
SMILESCc1ncn(C2(C(=O)O)CCCSC2)c1C
InChIInChI=1S/C11H16N2O2S/c1-8-9(2)13(7-12-8)11(10(14)15)4-3-5-16-6-11/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyKBEYCDPUCQGIKE-UHFFFAOYSA-N
XLogP1.81
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4,5-dimethylimidazol-1-yl)thiolane-3-carboxylic acid
CID 82235801
3-(2-oxopyrimidin-1-yl)thiane-3-carboxylic acid
CID 82235928
1-(3,5-dimethylpyrazol-1-yl)cycloheptane-1-carboxylic acid
CID 114990229
4-(3,5-dimethyl-1,2,4-triazol-1-yl)thiane-4-carboxylic acid
CID 82235209
3-(1,2,4-triazol-1-yl)thiolane-3-carboxylic acid
CID 82235107
3-(2,6-dioxopiperidin-1-yl)thiolane-3-carboxylic acid
CID 82235170
3-(azocan-1-yl)thiolane-3-carboxylic acid
CID 82235043
1-[5-(2-methyl-1,3-thiazol-5-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
CID 114031514
3-[methyl(pentan-3-yl)amino]thiane-3-carboxylic acid
CID 114997529
1-(1,5-dimethylpyrazol-3-yl)cyclopentane-1-carboxylic acid
CID 82611606
3-(propan-2-ylamino)thiane-3-carboxylic acid
CID 62871063
1-(2-ethylimidazol-1-yl)cycloheptane-1-carboxylic acid
CID 114990239

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethylimidazol-1-yl)thiane-3-carboxylic acid?
The IUPAC name of 3-(4,5-dimethylimidazol-1-yl)thiane-3-carboxylic acid (CID 82235944) is 3-(4,5-dimethylimidazol-1-yl)thiane-3-carboxylic acid.
What is the SMILES notation for 3-(4,5-dimethylimidazol-1-yl)thiane-3-carboxylic acid?
The canonical SMILES for 3-(4,5-dimethylimidazol-1-yl)thiane-3-carboxylic acid is Cc1ncn(C2(C(=O)O)CCCSC2)c1C.
What is the InChIKey of 3-(4,5-dimethylimidazol-1-yl)thiane-3-carboxylic acid?
The InChIKey is KBEYCDPUCQGIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-8-9(2)13(7-12-8)11(10(14)15)4-3-5-16-6-11/h7H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 3-(4,5-dimethylimidazol-1-yl)thiane-3-carboxylic acid?
3-(4,5-dimethylimidazol-1-yl)thiane-3-carboxylic acid has a molecular weight of 240.33 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethylimidazol-1-yl)thiane-3-carboxylic acid is sourced from PubChem (CID 82235944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).