methyl thiadiazole-5-carboxylate

C4H4N2O2S — CID 12822617

IUPACmethyl thiadiazole-5-carboxylate
SMILESCOC(=O)c1cnns1
InChIInChI=1S/C4H4N2O2S/c1-8-4(7)3-2-5-6-9-3/h2H,1H3
InChIKeyVMFMGKCORIVBTM-UHFFFAOYSA-N
MW144.16 g/mol
LogP0.32
Rot. Bonds1

About methyl thiadiazole-5-carboxylate

methyl thiadiazole-5-carboxylate (PubChem CID 12822617) has the molecular formula C4H4N2O2S and a molecular weight of 144.16 g/mol. Its IUPAC name is methyl thiadiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl thiadiazole-5-carboxylate
PubChem CID12822617
Molecular FormulaC4H4N2O2S
Molecular Weight144.16 g/mol
Exact Mass144.00
IUPAC Namemethyl thiadiazole-5-carboxylate
SMILESCOC(=O)c1cnns1
InChIInChI=1S/C4H4N2O2S/c1-8-4(7)3-2-5-6-9-3/h2H,1H3
InChIKeyVMFMGKCORIVBTM-UHFFFAOYSA-N
XLogP0.32
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.16
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl thiadiazole-5-carboxylate?
The IUPAC name of methyl thiadiazole-5-carboxylate (CID 12822617) is methyl thiadiazole-5-carboxylate.
What is the SMILES notation for methyl thiadiazole-5-carboxylate?
The canonical SMILES for methyl thiadiazole-5-carboxylate is COC(=O)c1cnns1.
What is the InChIKey of methyl thiadiazole-5-carboxylate?
The InChIKey is VMFMGKCORIVBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O2S/c1-8-4(7)3-2-5-6-9-3/h2H,1H3.
What are the key properties of methyl thiadiazole-5-carboxylate?
methyl thiadiazole-5-carboxylate has a molecular weight of 144.16 g/mol, XLogP of 0.32, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl thiadiazole-5-carboxylate is sourced from PubChem (CID 12822617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).