methyl 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C12H11FN2O4S — CID 862309

IUPACmethyl 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(COc2ccc(F)cc2)o1
InChIInChI=1S/C12H11FN2O4S/c1-17-11(16)7-20-12-15-14-10(19-12)6-18-9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3
InChIKeyKVYGSWAKXQSFOK-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.05
Rot. Bonds6

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

methyl 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 862309) has the molecular formula C12H11FN2O4S and a molecular weight of 298.30 g/mol. Its IUPAC name is methyl 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID862309
Molecular FormulaC12H11FN2O4S
Molecular Weight298.30 g/mol
Exact Mass298.04
IUPAC Namemethyl 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(COc2ccc(F)cc2)o1
InChIInChI=1S/C12H11FN2O4S/c1-17-11(16)7-20-12-15-14-10(19-12)6-18-9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3
InChIKeyKVYGSWAKXQSFOK-UHFFFAOYSA-N
XLogP2.05
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 862309) is methyl 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(COc2ccc(F)cc2)o1.
What is the InChIKey of methyl 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is KVYGSWAKXQSFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O4S/c1-17-11(16)7-20-12-15-14-10(19-12)6-18-9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3.
What are the key properties of methyl 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 298.30 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 862309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).