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

C14H16N2O3S — CID 16781340

IUPAC2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzoic acid
SMILESCC(C)Cc1noc(CSc2ccccc2C(=O)O)n1
InChIInChI=1S/C14H16N2O3S/c1-9(2)7-12-15-13(19-16-12)8-20-11-6-4-3-5-10(11)14(17)18/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyLOEWSRKDWTXZAS-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.26
Rot. Bonds6

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

2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzoic acid (PubChem CID 16781340) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzoic acid
PubChem CID16781340
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzoic acid
SMILESCC(C)Cc1noc(CSc2ccccc2C(=O)O)n1
InChIInChI=1S/C14H16N2O3S/c1-9(2)7-12-15-13(19-16-12)8-20-11-6-4-3-5-10(11)14(17)18/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyLOEWSRKDWTXZAS-UHFFFAOYSA-N
XLogP3.26
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(benzylsulfanylmethyl)-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 78838232
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzoic acid
CID 29127086
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid
CID 54881676
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(phenoxymethyl)benzoate
CID 55522496
4-bromo-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoic acid
CID 115382060
2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 80740542
3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline
CID 43302944
2-(2-methylpropylsulfanyl)benzoic acid
CID 4051770
2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidine-4,6-diamine
CID 39047747
2-(pyrimidin-2-ylmethylsulfanyl)benzoic acid
CID 62699326
N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-2-phenylpropanamide
CID 50755004
2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570809

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzoic acid?
The IUPAC name of 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzoic acid (CID 16781340) is 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzoic acid is CC(C)Cc1noc(CSc2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzoic acid?
The InChIKey is LOEWSRKDWTXZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-9(2)7-12-15-13(19-16-12)8-20-11-6-4-3-5-10(11)14(17)18/h3-6,9H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzoic acid?
2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzoic acid has a molecular weight of 292.36 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 16781340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).