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

C9H14N2O3S — CID 43352264

IUPAC2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]acetic acid
SMILESCC(C)Cc1nc(CSCC(=O)O)no1
InChIInChI=1S/C9H14N2O3S/c1-6(2)3-8-10-7(11-14-8)4-15-5-9(12)13/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyRLDANTIRHUCMLH-UHFFFAOYSA-N
MW230.29 g/mol
LogP1.59
Rot. Bonds6

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

2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]acetic acid (PubChem CID 43352264) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]acetic acid
PubChem CID43352264
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]acetic acid
SMILESCC(C)Cc1nc(CSCC(=O)O)no1
InChIInChI=1S/C9H14N2O3S/c1-6(2)3-8-10-7(11-14-8)4-15-5-9(12)13/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyRLDANTIRHUCMLH-UHFFFAOYSA-N
XLogP1.59
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]acetic acid (CID 43352264) is 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]acetic acid is CC(C)Cc1nc(CSCC(=O)O)no1.
What is the InChIKey of 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]acetic acid?
The InChIKey is RLDANTIRHUCMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-6(2)3-8-10-7(11-14-8)4-15-5-9(12)13/h6H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]acetic acid?
2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]acetic acid has a molecular weight of 230.29 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 43352264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).