[4-(thiadiazol-4-yl)phenyl] 2,2-dimethylpropanoate

C13H14N2O2S — CID 2739374

IUPAC[4-(thiadiazol-4-yl)phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(-c2csnn2)cc1
InChIInChI=1S/C13H14N2O2S/c1-13(2,3)12(16)17-10-6-4-9(5-7-10)11-8-18-15-14-11/h4-8H,1-3H3
InChIKeyURWPBTYZULLLJV-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.16
Rot. Bonds2

About [4-(thiadiazol-4-yl)phenyl] 2,2-dimethylpropanoate

[4-(thiadiazol-4-yl)phenyl] 2,2-dimethylpropanoate (PubChem CID 2739374) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is [4-(thiadiazol-4-yl)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(thiadiazol-4-yl)phenyl] 2,2-dimethylpropanoate
PubChem CID2739374
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name[4-(thiadiazol-4-yl)phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(-c2csnn2)cc1
InChIInChI=1S/C13H14N2O2S/c1-13(2,3)12(16)17-10-6-4-9(5-7-10)11-8-18-15-14-11/h4-8H,1-3H3
InChIKeyURWPBTYZULLLJV-UHFFFAOYSA-N
XLogP3.16
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.16
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 [4-(thiadiazol-4-yl)phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(thiadiazol-4-yl)phenyl] 2,2-dimethylpropanoate (CID 2739374) is [4-(thiadiazol-4-yl)phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(thiadiazol-4-yl)phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(thiadiazol-4-yl)phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc(-c2csnn2)cc1.
What is the InChIKey of [4-(thiadiazol-4-yl)phenyl] 2,2-dimethylpropanoate?
The InChIKey is URWPBTYZULLLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-13(2,3)12(16)17-10-6-4-9(5-7-10)11-8-18-15-14-11/h4-8H,1-3H3.
What are the key properties of [4-(thiadiazol-4-yl)phenyl] 2,2-dimethylpropanoate?
[4-(thiadiazol-4-yl)phenyl] 2,2-dimethylpropanoate has a molecular weight of 262.33 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thiadiazol-4-yl)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 2739374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).