4-bromo-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoic acid

C14H15BrN2O3S — CID 115382060

IUPAC4-bromo-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoic acid
SMILESCCCCc1noc(CSc2cc(Br)ccc2C(=O)O)n1
InChIInChI=1S/C14H15BrN2O3S/c1-2-3-4-12-16-13(20-17-12)8-21-11-7-9(15)5-6-10(11)14(18)19/h5-7H,2-4,8H2,1H3,(H,18,19)
InChIKeyADQFLTKFJYCGNY-UHFFFAOYSA-N
MW371.26 g/mol
LogP4.17
Rot. Bonds7

About 4-bromo-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoic acid

4-bromo-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoic acid (PubChem CID 115382060) has the molecular formula C14H15BrN2O3S and a molecular weight of 371.26 g/mol. Its IUPAC name is 4-bromo-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoic acid
PubChem CID115382060
Molecular FormulaC14H15BrN2O3S
Molecular Weight371.26 g/mol
Exact Mass370.00
IUPAC Name4-bromo-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoic acid
SMILESCCCCc1noc(CSc2cc(Br)ccc2C(=O)O)n1
InChIInChI=1S/C14H15BrN2O3S/c1-2-3-4-12-16-13(20-17-12)8-21-11-7-9(15)5-6-10(11)14(18)19/h5-7H,2-4,8H2,1H3,(H,18,19)
InChIKeyADQFLTKFJYCGNY-UHFFFAOYSA-N
XLogP4.17
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid
CID 115381971
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-bromobenzoic acid
CID 115381966
2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzoic acid
CID 16781340
2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43249039
2-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]-5-iodobenzoic acid
CID 82991397
(2R)-2-amino-3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
CID 61142370
4-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]benzoic acid
CID 113298431
4-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-fluoroaniline
CID 79141031
4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid
CID 115381798
4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382068
4-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyridin-3-amine
CID 43299740
4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]benzoic acid
CID 113298419

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 4-bromo-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoic acid (CID 115382060) is 4-bromo-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 4-bromo-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoic acid is CCCCc1noc(CSc2cc(Br)ccc2C(=O)O)n1.
What is the InChIKey of 4-bromo-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoic acid?
The InChIKey is ADQFLTKFJYCGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3S/c1-2-3-4-12-16-13(20-17-12)8-21-11-7-9(15)5-6-10(11)14(18)19/h5-7H,2-4,8H2,1H3,(H,18,19).
What are the key properties of 4-bromo-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoic acid?
4-bromo-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoic acid has a molecular weight of 371.26 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 115382060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).