methyl 2-methyl-3-(1,2,4-thiadiazol-5-ylsulfanyl)propanoate

C7H10N2O2S2 — CID 66116244

IUPACmethyl 2-methyl-3-(1,2,4-thiadiazol-5-ylsulfanyl)propanoate
SMILESCOC(=O)C(C)CSc1ncns1
InChIInChI=1S/C7H10N2O2S2/c1-5(6(10)11-2)3-12-7-8-4-9-13-7/h4-5H,3H2,1-2H3
InChIKeyCHLIPURSANYEIW-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.44
Rot. Bonds4

About methyl 2-methyl-3-(1,2,4-thiadiazol-5-ylsulfanyl)propanoate

methyl 2-methyl-3-(1,2,4-thiadiazol-5-ylsulfanyl)propanoate (PubChem CID 66116244) has the molecular formula C7H10N2O2S2 and a molecular weight of 218.30 g/mol. Its IUPAC name is methyl 2-methyl-3-(1,2,4-thiadiazol-5-ylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(1,2,4-thiadiazol-5-ylsulfanyl)propanoate
PubChem CID66116244
Molecular FormulaC7H10N2O2S2
Molecular Weight218.30 g/mol
Exact Mass218.02
IUPAC Namemethyl 2-methyl-3-(1,2,4-thiadiazol-5-ylsulfanyl)propanoate
SMILESCOC(=O)C(C)CSc1ncns1
InChIInChI=1S/C7H10N2O2S2/c1-5(6(10)11-2)3-12-7-8-4-9-13-7/h4-5H,3H2,1-2H3
InChIKeyCHLIPURSANYEIW-UHFFFAOYSA-N
XLogP1.44
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(4-hydroxyphenyl)sulfanyl-2-methylpropanoate
CID 61030599
2-[4-(1,2,4-thiadiazol-5-ylsulfanylmethyl)phenyl]propanoic acid
CID 105345290
methyl 2-methyl-3-pyridazin-3-ylsulfanylpropanoate
CID 66115358
methyl 3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 79713622
methyl 2-methyl-3-quinolin-4-ylsulfanylpropanoate
CID 66115356
methyl 3-[(3-carbamoyl-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 66112894
methyl (2R)-3-(2-methoxyphenyl)sulfanyl-2-methylpropanoate
CID 59809197
methyl 2-methyl-3-[(3-propan-2-yloxy-2-pyridinyl)sulfanyl]propanoate
CID 113370707
methyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate
CID 62255417
ethyl 6-(3-methoxy-2-methyl-3-oxopropyl)sulfanylpyridine-3-carboxylate
CID 66116248
methyl 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 104507567
methyl 2-methyl-3-(4-methyl-6-propan-2-ylpyrimidin-2-yl)sulfanylpropanoate
CID 113491446

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(1,2,4-thiadiazol-5-ylsulfanyl)propanoate?
The IUPAC name of methyl 2-methyl-3-(1,2,4-thiadiazol-5-ylsulfanyl)propanoate (CID 66116244) is methyl 2-methyl-3-(1,2,4-thiadiazol-5-ylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-methyl-3-(1,2,4-thiadiazol-5-ylsulfanyl)propanoate?
The canonical SMILES for methyl 2-methyl-3-(1,2,4-thiadiazol-5-ylsulfanyl)propanoate is COC(=O)C(C)CSc1ncns1.
What is the InChIKey of methyl 2-methyl-3-(1,2,4-thiadiazol-5-ylsulfanyl)propanoate?
The InChIKey is CHLIPURSANYEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S2/c1-5(6(10)11-2)3-12-7-8-4-9-13-7/h4-5H,3H2,1-2H3.
What are the key properties of methyl 2-methyl-3-(1,2,4-thiadiazol-5-ylsulfanyl)propanoate?
methyl 2-methyl-3-(1,2,4-thiadiazol-5-ylsulfanyl)propanoate has a molecular weight of 218.30 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(1,2,4-thiadiazol-5-ylsulfanyl)propanoate is sourced from PubChem (CID 66116244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).