propan-2-yl thiadiazole-5-carboxylate

C6H8N2O2S — CID 63297526

IUPACpropan-2-yl thiadiazole-5-carboxylate
SMILESCC(C)OC(=O)c1cnns1
InChIInChI=1S/C6H8N2O2S/c1-4(2)10-6(9)5-3-7-8-11-5/h3-4H,1-2H3
InChIKeyORFADKHCPLZAOZ-UHFFFAOYSA-N
MW172.21 g/mol
LogP1.10
Rot. Bonds2

About propan-2-yl thiadiazole-5-carboxylate

propan-2-yl thiadiazole-5-carboxylate (PubChem CID 63297526) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is propan-2-yl thiadiazole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl thiadiazole-5-carboxylate
PubChem CID63297526
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Namepropan-2-yl thiadiazole-5-carboxylate
SMILESCC(C)OC(=O)c1cnns1
InChIInChI=1S/C6H8N2O2S/c1-4(2)10-6(9)5-3-7-8-11-5/h3-4H,1-2H3
InChIKeyORFADKHCPLZAOZ-UHFFFAOYSA-N
XLogP1.10
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl thiadiazole-5-carboxylate?
The IUPAC name of propan-2-yl thiadiazole-5-carboxylate (CID 63297526) is propan-2-yl thiadiazole-5-carboxylate.
What is the SMILES notation for propan-2-yl thiadiazole-5-carboxylate?
The canonical SMILES for propan-2-yl thiadiazole-5-carboxylate is CC(C)OC(=O)c1cnns1.
What is the InChIKey of propan-2-yl thiadiazole-5-carboxylate?
The InChIKey is ORFADKHCPLZAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-4(2)10-6(9)5-3-7-8-11-5/h3-4H,1-2H3.
What are the key properties of propan-2-yl thiadiazole-5-carboxylate?
propan-2-yl thiadiazole-5-carboxylate has a molecular weight of 172.21 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl thiadiazole-5-carboxylate is sourced from PubChem (CID 63297526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).