methyl 3-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylpropanoate

C9H14N2O2S — CID 103351434

IUPACmethyl 3-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CSc1ncc[nH]1
InChIInChI=1S/C9H14N2O2S/c1-9(2,7(12)13-3)6-14-8-10-4-5-11-8/h4-5H,6H2,1-3H3,(H,10,11)
InChIKeyDKQRVXWZWFUMIC-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.70
Rot. Bonds4

About methyl 3-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylpropanoate

methyl 3-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylpropanoate (PubChem CID 103351434) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is methyl 3-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylpropanoate
PubChem CID103351434
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Namemethyl 3-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CSc1ncc[nH]1
InChIInChI=1S/C9H14N2O2S/c1-9(2,7(12)13-3)6-14-8-10-4-5-11-8/h4-5H,6H2,1-3H3,(H,10,11)
InChIKeyDKQRVXWZWFUMIC-UHFFFAOYSA-N
XLogP1.70
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl (E)-2-(difluoromethyl)-2-fluoro-4-(1H-imidazol-2-ylsulfanyl)but-3-enoate
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2-(2-Oxopropylsulfanyl)imidazolium triiodide
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Difluoro-[(1H-imidazol-2-ylsulfanyl)]-acetic acid ethyl ester
CID 99982872
ethyl 2-fluoro-2-(1H-imidazol-2-ylsulfanyl)acetate
CID 107778954
3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanoic acid
CID 107778994
4,4,4-trifluoro-3-(1H-imidazol-2-ylsulfanyl)butanoic acid
CID 107782737
2-fluoro-2-(1H-imidazol-2-ylsulfanyl)acetic acid
CID 121602995
2,2-difluoro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid
CID 165466466

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylpropanoate (CID 103351434) is methyl 3-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)CSc1ncc[nH]1.
What is the InChIKey of methyl 3-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylpropanoate?
The InChIKey is DKQRVXWZWFUMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-9(2,7(12)13-3)6-14-8-10-4-5-11-8/h4-5H,6H2,1-3H3,(H,10,11).
What are the key properties of methyl 3-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylpropanoate?
methyl 3-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylpropanoate has a molecular weight of 214.29 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 103351434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).