methyl thiadiazol-3-ium-5-carboxylate

C4H5N2O2S+ — CID 173393676

IUPACmethyl thiadiazol-3-ium-5-carboxylate
SMILESCOC(=O)c1c[nH+]ns1
InChIInChI=1S/C4H4N2O2S/c1-8-4(7)3-2-5-6-9-3/h2H,1H3/p+1
InChIKeyVMFMGKCORIVBTM-UHFFFAOYSA-O
MW145.16 g/mol
LogP-0.26
Rot. Bonds1

About methyl thiadiazol-3-ium-5-carboxylate

methyl thiadiazol-3-ium-5-carboxylate (PubChem CID 173393676) has the molecular formula C4H5N2O2S+ and a molecular weight of 145.16 g/mol. Its IUPAC name is methyl thiadiazol-3-ium-5-carboxylate.

Molecular Properties

Compound Namemethyl thiadiazol-3-ium-5-carboxylate
PubChem CID173393676
Molecular FormulaC4H5N2O2S+
Molecular Weight145.16 g/mol
Exact Mass145.01
IUPAC Namemethyl thiadiazol-3-ium-5-carboxylate
SMILESCOC(=O)c1c[nH+]ns1
InChIInChI=1S/C4H4N2O2S/c1-8-4(7)3-2-5-6-9-3/h2H,1H3/p+1
InChIKeyVMFMGKCORIVBTM-UHFFFAOYSA-O
XLogP-0.26
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl thiadiazol-3-ium-5-carboxylate?
The IUPAC name of methyl thiadiazol-3-ium-5-carboxylate (CID 173393676) is methyl thiadiazol-3-ium-5-carboxylate.
What is the SMILES notation for methyl thiadiazol-3-ium-5-carboxylate?
The canonical SMILES for methyl thiadiazol-3-ium-5-carboxylate is COC(=O)c1c[nH+]ns1.
What is the InChIKey of methyl thiadiazol-3-ium-5-carboxylate?
The InChIKey is VMFMGKCORIVBTM-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H4N2O2S/c1-8-4(7)3-2-5-6-9-3/h2H,1H3/p+1.
What are the key properties of methyl thiadiazol-3-ium-5-carboxylate?
methyl thiadiazol-3-ium-5-carboxylate has a molecular weight of 145.16 g/mol, XLogP of -0.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl thiadiazol-3-ium-5-carboxylate is sourced from PubChem (CID 173393676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).