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

C12H10FN2O4S- — CID 7119988

IUPAC(2S)-2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
SMILESC[C@H](Sc1nnc(COc2ccc(F)cc2)o1)C(=O)[O-]
InChIInChI=1S/C12H11FN2O4S/c1-7(11(16)17)20-12-15-14-10(19-12)6-18-9-4-2-8(13)3-5-9/h2-5,7H,6H2,1H3,(H,16,17)/p-1/t7-/m0/s1
InChIKeyRIVBOIJEGBFQTP-ZETCQYMHSA-M
MW297.29 g/mol
LogP1.02
Rot. Bonds6

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

(2S)-2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate (PubChem CID 7119988) has the molecular formula C12H10FN2O4S- and a molecular weight of 297.29 g/mol. Its IUPAC name is (2S)-2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Name(2S)-2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
PubChem CID7119988
Molecular FormulaC12H10FN2O4S-
Molecular Weight297.29 g/mol
Exact Mass297.04
IUPAC Name(2S)-2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
SMILESC[C@H](Sc1nnc(COc2ccc(F)cc2)o1)C(=O)[O-]
InChIInChI=1S/C12H11FN2O4S/c1-7(11(16)17)20-12-15-14-10(19-12)6-18-9-4-2-8(13)3-5-9/h2-5,7H,6H2,1H3,(H,16,17)/p-1/t7-/m0/s1
InChIKeyRIVBOIJEGBFQTP-ZETCQYMHSA-M
XLogP1.02
TPSA88.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of (2S)-2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate (CID 7119988) is (2S)-2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for (2S)-2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for (2S)-2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate is C[C@H](Sc1nnc(COc2ccc(F)cc2)o1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The InChIKey is RIVBOIJEGBFQTP-ZETCQYMHSA-M. The full InChI is InChI=1S/C12H11FN2O4S/c1-7(11(16)17)20-12-15-14-10(19-12)6-18-9-4-2-8(13)3-5-9/h2-5,7H,6H2,1H3,(H,16,17)/p-1/t7-/m0/s1.
What are the key properties of (2S)-2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
(2S)-2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate has a molecular weight of 297.29 g/mol, XLogP of 1.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 7119988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).