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

C12H11BrN2O3S — CID 854669

IUPACethyl 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2cccc(Br)c2)o1
InChIInChI=1S/C12H11BrN2O3S/c1-2-17-10(16)7-19-12-15-14-11(18-12)8-4-3-5-9(13)6-8/h3-6H,2,7H2,1H3
InChIKeyWTJYWEHEAGRGSM-UHFFFAOYSA-N
MW343.20 g/mol
LogP3.15
Rot. Bonds5

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

ethyl 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 854669) has the molecular formula C12H11BrN2O3S and a molecular weight of 343.20 g/mol. Its IUPAC name is ethyl 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID854669
Molecular FormulaC12H11BrN2O3S
Molecular Weight343.20 g/mol
Exact Mass341.97
IUPAC Nameethyl 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2cccc(Br)c2)o1
InChIInChI=1S/C12H11BrN2O3S/c1-2-17-10(16)7-19-12-15-14-11(18-12)8-4-3-5-9(13)6-8/h3-6H,2,7H2,1H3
InChIKeyWTJYWEHEAGRGSM-UHFFFAOYSA-N
XLogP3.15
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 854669) is ethyl 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(-c2cccc(Br)c2)o1.
What is the InChIKey of ethyl 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is WTJYWEHEAGRGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3S/c1-2-17-10(16)7-19-12-15-14-11(18-12)8-4-3-5-9(13)6-8/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 343.20 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 854669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).