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

C10H14N2O2S — CID 82235801

IUPAC3-(4,5-dimethylimidazol-1-yl)thiolane-3-carboxylic acid
SMILESCc1ncn(C2(C(=O)O)CCSC2)c1C
InChIInChI=1S/C10H14N2O2S/c1-7-8(2)12(6-11-7)10(9(13)14)3-4-15-5-10/h6H,3-5H2,1-2H3,(H,13,14)
InChIKeySKXUPTXTKCALKZ-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.42
Rot. Bonds2

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

3-(4,5-dimethylimidazol-1-yl)thiolane-3-carboxylic acid (PubChem CID 82235801) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-(4,5-dimethylimidazol-1-yl)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(4,5-dimethylimidazol-1-yl)thiolane-3-carboxylic acid
PubChem CID82235801
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name3-(4,5-dimethylimidazol-1-yl)thiolane-3-carboxylic acid
SMILESCc1ncn(C2(C(=O)O)CCSC2)c1C
InChIInChI=1S/C10H14N2O2S/c1-7-8(2)12(6-11-7)10(9(13)14)3-4-15-5-10/h6H,3-5H2,1-2H3,(H,13,14)
InChIKeySKXUPTXTKCALKZ-UHFFFAOYSA-N
XLogP1.42
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4,5-dimethylimidazol-1-yl)thiane-3-carboxylic acid
CID 82235944
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-oxopyrimidin-1-yl)thiane-3-carboxylic acid
CID 82235928
3-(azocan-1-yl)thiolane-3-carboxylic acid
CID 82235043
3-(2,6-dioxopiperidin-1-yl)thiolane-3-carboxylic acid
CID 82235170
3-(3-oxopiperazin-1-yl)thiolane-3-carboxylic acid
CID 82235032
3-(2-oxoazepan-1-yl)thiolane-3-carboxylic acid
CID 82235142
3-(4-methoxypiperidin-1-yl)thiolane-3-carboxylic acid
CID 82236433
1-(3,5-dimethylpyrazol-1-yl)cycloheptane-1-carboxylic acid
CID 114990229
(3S)-3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiolane-3-carboxylic acid
CID 125138750
4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiane-4-carboxylic acid
CID 120531228

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethylimidazol-1-yl)thiolane-3-carboxylic acid?
The IUPAC name of 3-(4,5-dimethylimidazol-1-yl)thiolane-3-carboxylic acid (CID 82235801) is 3-(4,5-dimethylimidazol-1-yl)thiolane-3-carboxylic acid.
What is the SMILES notation for 3-(4,5-dimethylimidazol-1-yl)thiolane-3-carboxylic acid?
The canonical SMILES for 3-(4,5-dimethylimidazol-1-yl)thiolane-3-carboxylic acid is Cc1ncn(C2(C(=O)O)CCSC2)c1C.
What is the InChIKey of 3-(4,5-dimethylimidazol-1-yl)thiolane-3-carboxylic acid?
The InChIKey is SKXUPTXTKCALKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-7-8(2)12(6-11-7)10(9(13)14)3-4-15-5-10/h6H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 3-(4,5-dimethylimidazol-1-yl)thiolane-3-carboxylic acid?
3-(4,5-dimethylimidazol-1-yl)thiolane-3-carboxylic acid has a molecular weight of 226.30 g/mol, XLogP of 1.42, 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)thiolane-3-carboxylic acid is sourced from PubChem (CID 82235801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).