5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylic acid

C6H8N2O3S — CID 112619621

IUPAC5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylic acid
SMILESCSCCc1nnc(C(=O)O)o1
InChIInChI=1S/C6H8N2O3S/c1-12-3-2-4-7-8-5(11-4)6(9)10/h2-3H2,1H3,(H,9,10)
InChIKeyMQRJRFQDQRKGGQ-UHFFFAOYSA-N
MW188.21 g/mol
LogP0.67
Rot. Bonds4

About 5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylic acid

5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylic acid (PubChem CID 112619621) has the molecular formula C6H8N2O3S and a molecular weight of 188.21 g/mol. Its IUPAC name is 5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylic acid
PubChem CID112619621
Molecular FormulaC6H8N2O3S
Molecular Weight188.21 g/mol
Exact Mass188.03
IUPAC Name5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylic acid
SMILESCSCCc1nnc(C(=O)O)o1
InChIInChI=1S/C6H8N2O3S/c1-12-3-2-4-7-8-5(11-4)6(9)10/h2-3H2,1H3,(H,9,10)
InChIKeyMQRJRFQDQRKGGQ-UHFFFAOYSA-N
XLogP0.67
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.21
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619358
5-butyl-1,3,4-oxadiazole-2-carboxylic acid
CID 112619580
2-[5-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 81444361
2-bromo-5-(2-methylsulfanylethyl)-1,3,4-oxadiazole
CID 114771387
5-(2-phenoxyethyl)-1,3,4-oxadiazole-2-carboxylic acid
CID 112619546
5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 82128802
5-[2-(3-chlorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 82131772
5-(2,3,3-trimethylbutyl)-1,3,4-oxadiazole-2-carboxylic acid
CID 112619564
5-[2-(2-chloro-6-fluorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 82134414
2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357823
2-(2-methylsulfanylethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81357729
5-[(2,3,6-trimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 39362069

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylic acid?
The IUPAC name of 5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylic acid (CID 112619621) is 5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylic acid.
What is the SMILES notation for 5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylic acid?
The canonical SMILES for 5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylic acid is CSCCc1nnc(C(=O)O)o1.
What is the InChIKey of 5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylic acid?
The InChIKey is MQRJRFQDQRKGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3S/c1-12-3-2-4-7-8-5(11-4)6(9)10/h2-3H2,1H3,(H,9,10).
What are the key properties of 5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylic acid?
5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylic acid has a molecular weight of 188.21 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylic acid is sourced from PubChem (CID 112619621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).