2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid

C12H18N2O3S — CID 103979840

IUPAC2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
SMILESCC(C)SCc1noc(C2CCCC2C(=O)O)n1
InChIInChI=1S/C12H18N2O3S/c1-7(2)18-6-10-13-11(17-14-10)8-4-3-5-9(8)12(15)16/h7-9H,3-6H2,1-2H3,(H,15,16)
InChIKeySOZXHCOEIWRVCE-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.68
Rot. Bonds5

About 2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid

2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid (PubChem CID 103979840) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
PubChem CID103979840
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
SMILESCC(C)SCc1noc(C2CCCC2C(=O)O)n1
InChIInChI=1S/C12H18N2O3S/c1-7(2)18-6-10-13-11(17-14-10)8-4-3-5-9(8)12(15)16/h7-9H,3-6H2,1-2H3,(H,15,16)
InChIKeySOZXHCOEIWRVCE-UHFFFAOYSA-N
XLogP2.68
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
CID 103979771
2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 65134199
N-ethyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 65133160
2-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid
CID 102926987
4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
CID 114392657
3-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 65134666
2-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
CID 103979801
2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid
CID 116799749
2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propan-1-ol
CID 115659683
2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
CID 103979784
2-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid
CID 60791232
2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 65134331

Frequently Asked Questions

What is the IUPAC name of 2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid (CID 103979840) is 2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid is CC(C)SCc1noc(C2CCCC2C(=O)O)n1.
What is the InChIKey of 2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid?
The InChIKey is SOZXHCOEIWRVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-7(2)18-6-10-13-11(17-14-10)8-4-3-5-9(8)12(15)16/h7-9H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid?
2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid has a molecular weight of 270.35 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 103979840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).