ethyl 2-(2,3-dihydro-1,3,4-thiadiazol-5-ylsulfanylmethyl)benzoate

C12H14N2O2S2 — CID 57094689

IUPACethyl 2-(2,3-dihydro-1,3,4-thiadiazol-5-ylsulfanylmethyl)benzoate
SMILESCCOC(=O)c1ccccc1CSC1=NNCS1
InChIInChI=1S/C12H14N2O2S2/c1-2-16-11(15)10-6-4-3-5-9(10)7-17-12-14-13-8-18-12/h3-6,13H,2,7-8H2,1H3
InChIKeyRMQYLECKJSKNOL-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.66
Rot. Bonds4

About ethyl 2-(2,3-dihydro-1,3,4-thiadiazol-5-ylsulfanylmethyl)benzoate

ethyl 2-(2,3-dihydro-1,3,4-thiadiazol-5-ylsulfanylmethyl)benzoate (PubChem CID 57094689) has the molecular formula C12H14N2O2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is ethyl 2-(2,3-dihydro-1,3,4-thiadiazol-5-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(2,3-dihydro-1,3,4-thiadiazol-5-ylsulfanylmethyl)benzoate
PubChem CID57094689
Molecular FormulaC12H14N2O2S2
Molecular Weight282.39 g/mol
Exact Mass282.05
IUPAC Nameethyl 2-(2,3-dihydro-1,3,4-thiadiazol-5-ylsulfanylmethyl)benzoate
SMILESCCOC(=O)c1ccccc1CSC1=NNCS1
InChIInChI=1S/C12H14N2O2S2/c1-2-16-11(15)10-6-4-3-5-9(10)7-17-12-14-13-8-18-12/h3-6,13H,2,7-8H2,1H3
InChIKeyRMQYLECKJSKNOL-UHFFFAOYSA-N
XLogP2.66
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-dihydro-1,3,4-thiadiazol-5-ylsulfanylmethyl)benzoate?
The IUPAC name of ethyl 2-(2,3-dihydro-1,3,4-thiadiazol-5-ylsulfanylmethyl)benzoate (CID 57094689) is ethyl 2-(2,3-dihydro-1,3,4-thiadiazol-5-ylsulfanylmethyl)benzoate.
What is the SMILES notation for ethyl 2-(2,3-dihydro-1,3,4-thiadiazol-5-ylsulfanylmethyl)benzoate?
The canonical SMILES for ethyl 2-(2,3-dihydro-1,3,4-thiadiazol-5-ylsulfanylmethyl)benzoate is CCOC(=O)c1ccccc1CSC1=NNCS1.
What is the InChIKey of ethyl 2-(2,3-dihydro-1,3,4-thiadiazol-5-ylsulfanylmethyl)benzoate?
The InChIKey is RMQYLECKJSKNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S2/c1-2-16-11(15)10-6-4-3-5-9(10)7-17-12-14-13-8-18-12/h3-6,13H,2,7-8H2,1H3.
What are the key properties of ethyl 2-(2,3-dihydro-1,3,4-thiadiazol-5-ylsulfanylmethyl)benzoate?
ethyl 2-(2,3-dihydro-1,3,4-thiadiazol-5-ylsulfanylmethyl)benzoate has a molecular weight of 282.39 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3-dihydro-1,3,4-thiadiazol-5-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 57094689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).