2-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid

C15H18N2O3S — CID 64927363

IUPAC2-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid
SMILESCC(C)(C)c1nnc(CSc2ccc(CC(=O)O)cc2)o1
InChIInChI=1S/C15H18N2O3S/c1-15(2,3)14-17-16-12(20-14)9-21-11-6-4-10(5-7-11)8-13(18)19/h4-7H,8-9H2,1-3H3,(H,18,19)
InChIKeyPCNDIGSWGVEEBH-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.29
Rot. Bonds5

About 2-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid

2-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid (PubChem CID 64927363) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid
PubChem CID64927363
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name2-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid
SMILESCC(C)(C)c1nnc(CSc2ccc(CC(=O)O)cc2)o1
InChIInChI=1S/C15H18N2O3S/c1-15(2,3)14-17-16-12(20-14)9-21-11-6-4-10(5-7-11)8-13(18)19/h4-7H,8-9H2,1-3H3,(H,18,19)
InChIKeyPCNDIGSWGVEEBH-UHFFFAOYSA-N
XLogP3.29
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid (CID 64927363) is 2-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid is CC(C)(C)c1nnc(CSc2ccc(CC(=O)O)cc2)o1.
What is the InChIKey of 2-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid?
The InChIKey is PCNDIGSWGVEEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-15(2,3)14-17-16-12(20-14)9-21-11-6-4-10(5-7-11)8-13(18)19/h4-7H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 2-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid?
2-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid has a molecular weight of 306.39 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid is sourced from PubChem (CID 64927363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).