methyl 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylate

C7H10N2O2S — CID 89493208

IUPACmethyl 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylate
SMILESCOC(=O)c1nc(C(C)C)ns1
InChIInChI=1S/C7H10N2O2S/c1-4(2)5-8-6(12-9-5)7(10)11-3/h4H,1-3H3
InChIKeyFCWRXXDUOZLDMA-UHFFFAOYSA-N
MW186.24 g/mol
LogP1.45
Rot. Bonds2

About methyl 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylate

methyl 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylate (PubChem CID 89493208) has the molecular formula C7H10N2O2S and a molecular weight of 186.24 g/mol. Its IUPAC name is methyl 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylate
PubChem CID89493208
Molecular FormulaC7H10N2O2S
Molecular Weight186.24 g/mol
Exact Mass186.05
IUPAC Namemethyl 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylate
SMILESCOC(=O)c1nc(C(C)C)ns1
InChIInChI=1S/C7H10N2O2S/c1-4(2)5-8-6(12-9-5)7(10)11-3/h4H,1-3H3
InChIKeyFCWRXXDUOZLDMA-UHFFFAOYSA-N
XLogP1.45
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylate?
The IUPAC name of methyl 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylate (CID 89493208) is methyl 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylate.
What is the SMILES notation for methyl 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylate?
The canonical SMILES for methyl 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylate is COC(=O)c1nc(C(C)C)ns1.
What is the InChIKey of methyl 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylate?
The InChIKey is FCWRXXDUOZLDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S/c1-4(2)5-8-6(12-9-5)7(10)11-3/h4H,1-3H3.
What are the key properties of methyl 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylate?
methyl 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylate has a molecular weight of 186.24 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylate is sourced from PubChem (CID 89493208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).