methyl 2,2-dimethyl-3-(1-methylimidazol-2-yl)sulfanylpropanoate

C10H16N2O2S — CID 79622717

IUPACmethyl 2,2-dimethyl-3-(1-methylimidazol-2-yl)sulfanylpropanoate
SMILESCOC(=O)C(C)(C)CSc1nccn1C
InChIInChI=1S/C10H16N2O2S/c1-10(2,8(13)14-4)7-15-9-11-5-6-12(9)3/h5-6H,7H2,1-4H3
InChIKeyYKLTUBMVOTUQFU-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.71
Rot. Bonds4

About methyl 2,2-dimethyl-3-(1-methylimidazol-2-yl)sulfanylpropanoate

methyl 2,2-dimethyl-3-(1-methylimidazol-2-yl)sulfanylpropanoate (PubChem CID 79622717) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(1-methylimidazol-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(1-methylimidazol-2-yl)sulfanylpropanoate
PubChem CID79622717
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Namemethyl 2,2-dimethyl-3-(1-methylimidazol-2-yl)sulfanylpropanoate
SMILESCOC(=O)C(C)(C)CSc1nccn1C
InChIInChI=1S/C10H16N2O2S/c1-10(2,8(13)14-4)7-15-9-11-5-6-12(9)3/h5-6H,7H2,1-4H3
InChIKeyYKLTUBMVOTUQFU-UHFFFAOYSA-N
XLogP1.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 104602571
2-amino-2-methyl-3-(1-methylimidazol-2-yl)sulfanylpropan-1-ol
CID 64819737
2-tert-butylsulfanyl-1-methylimidazole
CID 10261609
2-(1-methylimidazol-2-yl)sulfanylacetohydrazide
CID 63580041
methyl 3-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylpropanoate
CID 103351434
2-(cyclopropylamino)-2-methyl-3-(1-methylimidazol-2-yl)sulfanylpropan-1-ol
CID 64820426
ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(1-methylimidazol-2-yl)sulfanylpropanoate
CID 63917079
[(E)-[3,3-dimethyl-1-(1-methylimidazol-2-yl)sulfanylbutan-2-ylidene]amino] N-methylcarbamate
CID 88794477
N-[(2S)-1-methoxypropan-2-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 40704801
2-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propan-2-amine
CID 61385863
1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide
CID 17386104
hydrazinyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate
CID 66339169

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(1-methylimidazol-2-yl)sulfanylpropanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(1-methylimidazol-2-yl)sulfanylpropanoate (CID 79622717) is methyl 2,2-dimethyl-3-(1-methylimidazol-2-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(1-methylimidazol-2-yl)sulfanylpropanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(1-methylimidazol-2-yl)sulfanylpropanoate is COC(=O)C(C)(C)CSc1nccn1C.
What is the InChIKey of methyl 2,2-dimethyl-3-(1-methylimidazol-2-yl)sulfanylpropanoate?
The InChIKey is YKLTUBMVOTUQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-10(2,8(13)14-4)7-15-9-11-5-6-12(9)3/h5-6H,7H2,1-4H3.
What are the key properties of methyl 2,2-dimethyl-3-(1-methylimidazol-2-yl)sulfanylpropanoate?
methyl 2,2-dimethyl-3-(1-methylimidazol-2-yl)sulfanylpropanoate has a molecular weight of 228.32 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(1-methylimidazol-2-yl)sulfanylpropanoate is sourced from PubChem (CID 79622717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).