methyl (3S)-3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butanoate

C14H15FN2O3S — CID 96503422

IUPACmethyl (3S)-3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butanoate
SMILESCOC(=O)C[C@H](C)SCc1noc(-c2ccc(F)cc2)n1
InChIInChI=1S/C14H15FN2O3S/c1-9(7-13(18)19-2)21-8-12-16-14(20-17-12)10-3-5-11(15)6-4-10/h3-6,9H,7-8H2,1-2H3/t9-/m0/s1
InChIKeyHUOIFRMGSQMPTH-VIFPVBQESA-N
MW310.35 g/mol
LogP3.06
Rot. Bonds6

About methyl (3S)-3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butanoate

methyl (3S)-3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butanoate (PubChem CID 96503422) has the molecular formula C14H15FN2O3S and a molecular weight of 310.35 g/mol. Its IUPAC name is methyl (3S)-3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butanoate
PubChem CID96503422
Molecular FormulaC14H15FN2O3S
Molecular Weight310.35 g/mol
Exact Mass310.08
IUPAC Namemethyl (3S)-3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butanoate
SMILESCOC(=O)C[C@H](C)SCc1noc(-c2ccc(F)cc2)n1
InChIInChI=1S/C14H15FN2O3S/c1-9(7-13(18)19-2)21-8-12-16-14(20-17-12)10-3-5-11(15)6-4-10/h3-6,9H,7-8H2,1-2H3/t9-/m0/s1
InChIKeyHUOIFRMGSQMPTH-VIFPVBQESA-N
XLogP3.06
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butanoate?
The IUPAC name of methyl (3S)-3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butanoate (CID 96503422) is methyl (3S)-3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butanoate.
What is the SMILES notation for methyl (3S)-3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butanoate?
The canonical SMILES for methyl (3S)-3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butanoate is COC(=O)C[C@H](C)SCc1noc(-c2ccc(F)cc2)n1.
What is the InChIKey of methyl (3S)-3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butanoate?
The InChIKey is HUOIFRMGSQMPTH-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15FN2O3S/c1-9(7-13(18)19-2)21-8-12-16-14(20-17-12)10-3-5-11(15)6-4-10/h3-6,9H,7-8H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl (3S)-3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butanoate?
methyl (3S)-3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butanoate has a molecular weight of 310.35 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butanoate is sourced from PubChem (CID 96503422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).