ethyl 2-(4-phenylthiadiazol-5-yl)sulfanylacetate

C12H12N2O2S2 — CID 1473962

IUPACethyl 2-(4-phenylthiadiazol-5-yl)sulfanylacetate
SMILESCCOC(=O)CSc1snnc1-c1ccccc1
InChIInChI=1S/C12H12N2O2S2/c1-2-16-10(15)8-17-12-11(13-14-18-12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyMGTQBMIGNHMCIF-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.86
Rot. Bonds5

About ethyl 2-(4-phenylthiadiazol-5-yl)sulfanylacetate

ethyl 2-(4-phenylthiadiazol-5-yl)sulfanylacetate (PubChem CID 1473962) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is ethyl 2-(4-phenylthiadiazol-5-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(4-phenylthiadiazol-5-yl)sulfanylacetate
PubChem CID1473962
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Nameethyl 2-(4-phenylthiadiazol-5-yl)sulfanylacetate
SMILESCCOC(=O)CSc1snnc1-c1ccccc1
InChIInChI=1S/C12H12N2O2S2/c1-2-16-10(15)8-17-12-11(13-14-18-12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyMGTQBMIGNHMCIF-UHFFFAOYSA-N
XLogP2.86
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-phenylthiadiazol-5-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(4-phenylthiadiazol-5-yl)sulfanylacetate (CID 1473962) is ethyl 2-(4-phenylthiadiazol-5-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(4-phenylthiadiazol-5-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(4-phenylthiadiazol-5-yl)sulfanylacetate is CCOC(=O)CSc1snnc1-c1ccccc1.
What is the InChIKey of ethyl 2-(4-phenylthiadiazol-5-yl)sulfanylacetate?
The InChIKey is MGTQBMIGNHMCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c1-2-16-10(15)8-17-12-11(13-14-18-12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 2-(4-phenylthiadiazol-5-yl)sulfanylacetate?
ethyl 2-(4-phenylthiadiazol-5-yl)sulfanylacetate has a molecular weight of 280.37 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-phenylthiadiazol-5-yl)sulfanylacetate is sourced from PubChem (CID 1473962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).