4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid

C13H14N2O3S — CID 28564122

IUPAC4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid
SMILESCC(C)c1nnc(SCc2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C13H14N2O3S/c1-8(2)11-14-15-13(18-11)19-7-9-3-5-10(6-4-9)12(16)17/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyIDUBAZJCDPQFJV-UHFFFAOYSA-N
MW278.33 g/mol
LogP3.18
Rot. Bonds5

About 4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid

4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 28564122) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid
PubChem CID28564122
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid
SMILESCC(C)c1nnc(SCc2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C13H14N2O3S/c1-8(2)11-14-15-13(18-11)19-7-9-3-5-10(6-4-9)12(16)17/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyIDUBAZJCDPQFJV-UHFFFAOYSA-N
XLogP3.18
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole
CID 28564111
4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid
CID 8708398
N-(4-ethylphenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 5111587
1-(4-methoxyphenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 3555224
N-[4-[2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]phenyl]acetamide
CID 4538585
4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 8708400
1-(4-nitrophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 3344330
4-(3-methylbutan-2-ylsulfanylmethyl)benzoic acid
CID 107746214
[3-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butyl]azanium
CID 4977788
4-[[5-[(4-carboxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 4694138
tert-butyl N-[(1S,2S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 9125174
2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride
CID 16957780

Frequently Asked Questions

What is the IUPAC name of 4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid (CID 28564122) is 4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid is CC(C)c1nnc(SCc2ccc(C(=O)O)cc2)o1.
What is the InChIKey of 4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is IDUBAZJCDPQFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-8(2)11-14-15-13(18-11)19-7-9-3-5-10(6-4-9)12(16)17/h3-6,8H,7H2,1-2H3,(H,16,17).
What are the key properties of 4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid?
4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 278.33 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 28564122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).