methyl 3-(trideuteriomethyl)thiophene-2-carboxylate

C7H8O2S — CID 155662295

IUPACmethyl 3-(trideuteriomethyl)thiophene-2-carboxylate
SMILES[2H]C([2H])([2H])c1ccsc1C(=O)OC
InChIInChI=1S/C7H8O2S/c1-5-3-4-10-6(5)7(8)9-2/h3-4H,1-2H3/i1D3
InChIKeyBRWROFVPMUPMJQ-FIBGUPNXSA-N
MW159.22 g/mol
LogP1.84
Rot. Bonds2

About methyl 3-(trideuteriomethyl)thiophene-2-carboxylate

methyl 3-(trideuteriomethyl)thiophene-2-carboxylate (PubChem CID 155662295) has the molecular formula C7H8O2S and a molecular weight of 159.22 g/mol. Its IUPAC name is methyl 3-(trideuteriomethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(trideuteriomethyl)thiophene-2-carboxylate
PubChem CID155662295
Molecular FormulaC7H8O2S
Molecular Weight159.22 g/mol
Exact Mass159.04
IUPAC Namemethyl 3-(trideuteriomethyl)thiophene-2-carboxylate
SMILES[2H]C([2H])([2H])c1ccsc1C(=O)OC
InChIInChI=1S/C7H8O2S/c1-5-3-4-10-6(5)7(8)9-2/h3-4H,1-2H3/i1D3
InChIKeyBRWROFVPMUPMJQ-FIBGUPNXSA-N
XLogP1.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.22
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[2-(2-methoxycarbonylthiophen-3-yl)hydrazinyl]thiophene-2-carboxylate
CID 125484069
methyl 3-(methylamino)thiophene-2-carboxylate
CID 19005896
methyl 3-(hydroxyamino)thiophene-2-carboxylate
CID 90258603
methyl 2-acetylthiophene-3-carboxylate
CID 13447179
2-methoxycarbonylthiophene-3-diazonium
CID 2780248
2-methoxycarbonylthiophene-3-diazonium tetrafluoroborate
CID 2780247
methyl 3-(1-iodoethyl)thiophene-2-carboxylate
CID 54326212
methyl 3-(trifluoromethylsulfonyloxy)thiophene-2-carboxylate
CID 11737832
methyl 3-(aminomethyl)thiophene-2-carboxylate;methyl 3-(bromomethyl)thiophene-2-carboxylate
CID 157354994
methyl 3-[8-(2-methoxycarbonylthiophen-3-yl)oxyoctoxy]thiophene-2-carboxylate
CID 11015443
sodium 2-methoxycarbonylthiophene-3-sulfinate
CID 130862414
methyl 2-ethylthiophene-3-carboxylate
CID 13099127

Frequently Asked Questions

What is the IUPAC name of methyl 3-(trideuteriomethyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(trideuteriomethyl)thiophene-2-carboxylate (CID 155662295) is methyl 3-(trideuteriomethyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(trideuteriomethyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(trideuteriomethyl)thiophene-2-carboxylate is [2H]C([2H])([2H])c1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-(trideuteriomethyl)thiophene-2-carboxylate?
The InChIKey is BRWROFVPMUPMJQ-FIBGUPNXSA-N. The full InChI is InChI=1S/C7H8O2S/c1-5-3-4-10-6(5)7(8)9-2/h3-4H,1-2H3/i1D3.
What are the key properties of methyl 3-(trideuteriomethyl)thiophene-2-carboxylate?
methyl 3-(trideuteriomethyl)thiophene-2-carboxylate has a molecular weight of 159.22 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(trideuteriomethyl)thiophene-2-carboxylate is sourced from PubChem (CID 155662295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).