2-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-methylpropanoic acid

C10H16N2O2S — CID 81230982

IUPAC2-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-methylpropanoic acid
SMILESCCn1cncc1CSC(C)(C)C(=O)O
InChIInChI=1S/C10H16N2O2S/c1-4-12-7-11-5-8(12)6-15-10(2,3)9(13)14/h5,7H,4,6H2,1-3H3,(H,13,14)
InChIKeyUTYNVXBVBKTUOS-UHFFFAOYSA-N
MW228.32 g/mol
LogP2.00
Rot. Bonds5

About 2-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-methylpropanoic acid

2-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-methylpropanoic acid (PubChem CID 81230982) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-methylpropanoic acid
PubChem CID81230982
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name2-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-methylpropanoic acid
SMILESCCn1cncc1CSC(C)(C)C(=O)O
InChIInChI=1S/C10H16N2O2S/c1-4-12-7-11-5-8(12)6-15-10(2,3)9(13)14/h5,7H,4,6H2,1-3H3,(H,13,14)
InChIKeyUTYNVXBVBKTUOS-UHFFFAOYSA-N
XLogP2.00
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-formamidobutanoic acid
CID 66154144
5-[(3-ethylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid
CID 66154320
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid
CID 103696814
2-[3-(2,2-difluoropropyl)imidazol-4-yl]acetic acid
CID 84672043
4-[(3-ethylimidazol-4-yl)methoxy]-3,5-difluorobenzoic acid
CID 79887466
tert-butyl N-[2-[(3-ethylimidazol-4-yl)methylamino]propyl]carbamate
CID 107248116
1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylic acid
CID 66155319
2-methyl-2-[methyl-[(3-propylimidazol-4-yl)methyl]amino]propanoic acid
CID 66130860
2-(3-ethylimidazol-4-yl)propan-2-ol
CID 89334361
1-(3-ethylimidazol-4-yl)-N,N-dimethylmethanamine
CID 117192905
N-[(3-ethylimidazol-4-yl)methyl]-2,4,4-trimethylpentan-2-amine
CID 66135456
methyl 2-methyl-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoate
CID 66152824

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-methylpropanoic acid (CID 81230982) is 2-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-methylpropanoic acid is CCn1cncc1CSC(C)(C)C(=O)O.
What is the InChIKey of 2-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-methylpropanoic acid?
The InChIKey is UTYNVXBVBKTUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-4-12-7-11-5-8(12)6-15-10(2,3)9(13)14/h5,7H,4,6H2,1-3H3,(H,13,14).
What are the key properties of 2-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-methylpropanoic acid?
2-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-methylpropanoic acid has a molecular weight of 228.32 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 81230982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).