trimethyl (5-methylthiophen-2-yl)methanetricarboxylate

C12H14O6S — CID 132610042

IUPACtrimethyl (5-methylthiophen-2-yl)methanetricarboxylate
SMILESCOC(=O)C(C(=O)OC)(C(=O)OC)c1ccc(C)s1
InChIInChI=1S/C12H14O6S/c1-7-5-6-8(19-7)12(9(13)16-2,10(14)17-3)11(15)18-4/h5-6H,1-4H3
InChIKeyPOSXQAWBXRLNQT-UHFFFAOYSA-N
MW286.31 g/mol
LogP0.81
Rot. Bonds4

About trimethyl (5-methylthiophen-2-yl)methanetricarboxylate

trimethyl (5-methylthiophen-2-yl)methanetricarboxylate (PubChem CID 132610042) has the molecular formula C12H14O6S and a molecular weight of 286.31 g/mol. Its IUPAC name is trimethyl (5-methylthiophen-2-yl)methanetricarboxylate.

Molecular Properties

Compound Nametrimethyl (5-methylthiophen-2-yl)methanetricarboxylate
PubChem CID132610042
Molecular FormulaC12H14O6S
Molecular Weight286.31 g/mol
Exact Mass286.05
IUPAC Nametrimethyl (5-methylthiophen-2-yl)methanetricarboxylate
SMILESCOC(=O)C(C(=O)OC)(C(=O)OC)c1ccc(C)s1
InChIInChI=1S/C12H14O6S/c1-7-5-6-8(19-7)12(9(13)16-2,10(14)17-3)11(15)18-4/h5-6H,1-4H3
InChIKeyPOSXQAWBXRLNQT-UHFFFAOYSA-N
XLogP0.81
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-methyl-4-(5-methylthiophen-2-yl)pentan-2-one
CID 12862892
3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)butan-2-one
CID 139255824
3-amino-3-(5-methylthiophen-2-yl)butanoic acid
CID 55271157
(2R)-2-cyclopentyl-2-(5-methylthiophen-2-yl)propanoic acid
CID 68974861
(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(5-methylthiophen-2-yl)propanoate bromide
CID 24759610
methyl 2-[(5-methylthiophene-2-carbothioyl)amino]acetate
CID 54298856
4-(5-methylthiophen-2-yl)heptan-4-ol
CID 114866164
methyl 2-amino-2-(5-methyl-1H-pyrrol-2-yl)propanoate
CID 130061006
dimethyl 2,5-bis(5-methylthiophen-2-yl)benzene-1,4-dicarboxylate
CID 58224320
(3R)-3-amino-3-(5-methylthiophen-2-yl)butan-1-ol
CID 131128260
methyl 2-hydroxy-2,2-bis(4-methylphenyl)acetate
CID 22574226
2-(5-methylthiophen-2-yl)acetohydrazide
CID 130978061

Frequently Asked Questions

What is the IUPAC name of trimethyl (5-methylthiophen-2-yl)methanetricarboxylate?
The IUPAC name of trimethyl (5-methylthiophen-2-yl)methanetricarboxylate (CID 132610042) is trimethyl (5-methylthiophen-2-yl)methanetricarboxylate.
What is the SMILES notation for trimethyl (5-methylthiophen-2-yl)methanetricarboxylate?
The canonical SMILES for trimethyl (5-methylthiophen-2-yl)methanetricarboxylate is COC(=O)C(C(=O)OC)(C(=O)OC)c1ccc(C)s1.
What is the InChIKey of trimethyl (5-methylthiophen-2-yl)methanetricarboxylate?
The InChIKey is POSXQAWBXRLNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6S/c1-7-5-6-8(19-7)12(9(13)16-2,10(14)17-3)11(15)18-4/h5-6H,1-4H3.
What are the key properties of trimethyl (5-methylthiophen-2-yl)methanetricarboxylate?
trimethyl (5-methylthiophen-2-yl)methanetricarboxylate has a molecular weight of 286.31 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (5-methylthiophen-2-yl)methanetricarboxylate is sourced from PubChem (CID 132610042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).