ethyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate

C12H12N2O3S — CID 697198

IUPACethyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccccc2)o1
InChIInChI=1S/C12H12N2O3S/c1-2-16-10(15)8-18-12-14-13-11(17-12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyMHMFGXVFMSHKEE-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.39
Rot. Bonds5

About ethyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate

ethyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate (PubChem CID 697198) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is ethyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
PubChem CID697198
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Nameethyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccccc2)o1
InChIInChI=1S/C12H12N2O3S/c1-2-16-10(15)8-18-12-14-13-11(17-12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyMHMFGXVFMSHKEE-UHFFFAOYSA-N
XLogP2.39
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate (CID 697198) is ethyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate is CCOC(=O)CSc1nnc(-c2ccccc2)o1.
What is the InChIKey of ethyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate?
The InChIKey is MHMFGXVFMSHKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-2-16-10(15)8-18-12-14-13-11(17-12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate?
ethyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate has a molecular weight of 264.31 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 697198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).