4-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]butanoic acid

C13H14N2O3S — CID 79217137

IUPAC4-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESO=C(O)CCCc1nnc(CSc2ccccc2)o1
InChIInChI=1S/C13H14N2O3S/c16-13(17)8-4-7-11-14-15-12(18-11)9-19-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,16,17)
InChIKeyKJOXVNABZANDDF-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.77
Rot. Bonds7

About 4-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]butanoic acid

4-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]butanoic acid (PubChem CID 79217137) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]butanoic acid
PubChem CID79217137
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name4-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESO=C(O)CCCc1nnc(CSc2ccccc2)o1
InChIInChI=1S/C13H14N2O3S/c16-13(17)8-4-7-11-14-15-12(18-11)9-19-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,16,17)
InChIKeyKJOXVNABZANDDF-UHFFFAOYSA-N
XLogP2.77
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 60912310
[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 79205634
4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 23986643
4-(5-ethyl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 60911431
4-[5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 60912451
4-[5-[(3-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanoic acid
CID 61399896
4-(5-amino-1,3,4-oxadiazol-2-yl)butanoic acid
CID 82468092
4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 54929432
11-phenylsulfanylundecanoic acid
CID 4109674
5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pentanoic acid
CID 54929886
N-[[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
CID 79206209
4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 39352729

Frequently Asked Questions

What is the IUPAC name of 4-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The IUPAC name of 4-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]butanoic acid (CID 79217137) is 4-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]butanoic acid is O=C(O)CCCc1nnc(CSc2ccccc2)o1.
What is the InChIKey of 4-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The InChIKey is KJOXVNABZANDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c16-13(17)8-4-7-11-14-15-12(18-11)9-19-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,16,17).
What are the key properties of 4-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
4-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]butanoic acid has a molecular weight of 278.33 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]butanoic acid is sourced from PubChem (CID 79217137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).