[2-(thiadiazol-4-yl)phenyl] cyclopropanecarboxylate

C12H10N2O2S — CID 69363613

IUPAC[2-(thiadiazol-4-yl)phenyl] cyclopropanecarboxylate
SMILESO=C(Oc1ccccc1-c1csnn1)C1CC1
InChIInChI=1S/C12H10N2O2S/c15-12(8-5-6-8)16-11-4-2-1-3-9(11)10-7-17-14-13-10/h1-4,7-8H,5-6H2
InChIKeyCNNOVUFDDFNKBV-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.52
Rot. Bonds3

About [2-(thiadiazol-4-yl)phenyl] cyclopropanecarboxylate

[2-(thiadiazol-4-yl)phenyl] cyclopropanecarboxylate (PubChem CID 69363613) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is [2-(thiadiazol-4-yl)phenyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[2-(thiadiazol-4-yl)phenyl] cyclopropanecarboxylate
PubChem CID69363613
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name[2-(thiadiazol-4-yl)phenyl] cyclopropanecarboxylate
SMILESO=C(Oc1ccccc1-c1csnn1)C1CC1
InChIInChI=1S/C12H10N2O2S/c15-12(8-5-6-8)16-11-4-2-1-3-9(11)10-7-17-14-13-10/h1-4,7-8H,5-6H2
InChIKeyCNNOVUFDDFNKBV-UHFFFAOYSA-N
XLogP2.52
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(thiadiazol-4-yl)phenyl] cyclopropanecarboxylate?
The IUPAC name of [2-(thiadiazol-4-yl)phenyl] cyclopropanecarboxylate (CID 69363613) is [2-(thiadiazol-4-yl)phenyl] cyclopropanecarboxylate.
What is the SMILES notation for [2-(thiadiazol-4-yl)phenyl] cyclopropanecarboxylate?
The canonical SMILES for [2-(thiadiazol-4-yl)phenyl] cyclopropanecarboxylate is O=C(Oc1ccccc1-c1csnn1)C1CC1.
What is the InChIKey of [2-(thiadiazol-4-yl)phenyl] cyclopropanecarboxylate?
The InChIKey is CNNOVUFDDFNKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c15-12(8-5-6-8)16-11-4-2-1-3-9(11)10-7-17-14-13-10/h1-4,7-8H,5-6H2.
What are the key properties of [2-(thiadiazol-4-yl)phenyl] cyclopropanecarboxylate?
[2-(thiadiazol-4-yl)phenyl] cyclopropanecarboxylate has a molecular weight of 246.29 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(thiadiazol-4-yl)phenyl] cyclopropanecarboxylate is sourced from PubChem (CID 69363613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).