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

C7H8N2O3S — CID 115021927

IUPAC3-(thiolan-3-yl)-1,2,4-oxadiazole-5-carboxylic acid
SMILESO=C(O)c1nc(C2CCSC2)no1
InChIInChI=1S/C7H8N2O3S/c10-7(11)6-8-5(9-12-6)4-1-2-13-3-4/h4H,1-3H2,(H,10,11)
InChIKeyTWIGIEJVQMBBGP-UHFFFAOYSA-N
MW200.22 g/mol
LogP0.99
Rot. Bonds2

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

3-(thiolan-3-yl)-1,2,4-oxadiazole-5-carboxylic acid (PubChem CID 115021927) has the molecular formula C7H8N2O3S and a molecular weight of 200.22 g/mol. Its IUPAC name is 3-(thiolan-3-yl)-1,2,4-oxadiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(thiolan-3-yl)-1,2,4-oxadiazole-5-carboxylic acid
PubChem CID115021927
Molecular FormulaC7H8N2O3S
Molecular Weight200.22 g/mol
Exact Mass200.03
IUPAC Name3-(thiolan-3-yl)-1,2,4-oxadiazole-5-carboxylic acid
SMILESO=C(O)c1nc(C2CCSC2)no1
InChIInChI=1S/C7H8N2O3S/c10-7(11)6-8-5(9-12-6)4-1-2-13-3-4/h4H,1-3H2,(H,10,11)
InChIKeyTWIGIEJVQMBBGP-UHFFFAOYSA-N
XLogP0.99
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-propan-2-ylpiperidin-4-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 115081706
1-[3-(thiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115080972
3-(1-ethylpiperidin-3-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 115081722
3-(oxan-2-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 115021305
2-[3-(thietan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 84669424
3-(thian-4-yl)-1,2,4-oxadiazol-5-amine
CID 115016917
2-(thiolan-3-yl)-1,3-oxazole-5-carboxylic acid
CID 115021666
1-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 63345470
4-(thiolan-3-yl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 115049712
5-(thiepan-4-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 165485101
3-iodo-5-(thiolan-3-yl)-1,2,4-oxadiazole
CID 112572491
3-(4-phenylcyclohexyl)-1,2,4-oxadiazole-5-carboxamide
CID 139019188

Frequently Asked Questions

What is the IUPAC name of 3-(thiolan-3-yl)-1,2,4-oxadiazole-5-carboxylic acid?
The IUPAC name of 3-(thiolan-3-yl)-1,2,4-oxadiazole-5-carboxylic acid (CID 115021927) is 3-(thiolan-3-yl)-1,2,4-oxadiazole-5-carboxylic acid.
What is the SMILES notation for 3-(thiolan-3-yl)-1,2,4-oxadiazole-5-carboxylic acid?
The canonical SMILES for 3-(thiolan-3-yl)-1,2,4-oxadiazole-5-carboxylic acid is O=C(O)c1nc(C2CCSC2)no1.
What is the InChIKey of 3-(thiolan-3-yl)-1,2,4-oxadiazole-5-carboxylic acid?
The InChIKey is TWIGIEJVQMBBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3S/c10-7(11)6-8-5(9-12-6)4-1-2-13-3-4/h4H,1-3H2,(H,10,11).
What are the key properties of 3-(thiolan-3-yl)-1,2,4-oxadiazole-5-carboxylic acid?
3-(thiolan-3-yl)-1,2,4-oxadiazole-5-carboxylic acid has a molecular weight of 200.22 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiolan-3-yl)-1,2,4-oxadiazole-5-carboxylic acid is sourced from PubChem (CID 115021927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).