5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid

C12H16N2O4S2 — CID 102689940

IUPAC5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
SMILESCC1SCCSC1c1noc(C2CCC(C(=O)O)O2)n1
InChIInChI=1S/C12H16N2O4S2/c1-6-9(20-5-4-19-6)10-13-11(18-14-10)7-2-3-8(17-7)12(15)16/h6-9H,2-5H2,1H3,(H,15,16)
InChIKeyOMUJNWKHPJKGCR-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.28
Rot. Bonds3

About 5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid

5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid (PubChem CID 102689940) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
PubChem CID102689940
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Name5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
SMILESCC1SCCSC1c1noc(C2CCC(C(=O)O)O2)n1
InChIInChI=1S/C12H16N2O4S2/c1-6-9(20-5-4-19-6)10-13-11(18-14-10)7-2-3-8(17-7)12(15)16/h6-9H,2-5H2,1H3,(H,15,16)
InChIKeyOMUJNWKHPJKGCR-UHFFFAOYSA-N
XLogP2.28
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid with MolForge

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Related Compounds

5-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
CID 102689868
2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol
CID 115389023
2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 113299892
cis-(1S,3R)-3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 114173548
1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 115388973
[4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
CID 104963876
5-(3-phenyl-1,2,4-oxadiazol-5-yl)oxolane-2-carboxylic acid
CID 102689830
5-(2,3-dihydro-1H-indol-2-yl)-3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
CID 115384981
5-[(2S)-2,3-dihydro-1H-indol-2-yl]-3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
CID 104899275
1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 115385399
5-(3-benzyl-1,2,4-oxadiazol-5-yl)oxolane-2-carboxylic acid
CID 102689825
5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
CID 102689978

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid (CID 102689940) is 5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid is CC1SCCSC1c1noc(C2CCC(C(=O)O)O2)n1.
What is the InChIKey of 5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid?
The InChIKey is OMUJNWKHPJKGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-6-9(20-5-4-19-6)10-13-11(18-14-10)7-2-3-8(17-7)12(15)16/h6-9H,2-5H2,1H3,(H,15,16).
What are the key properties of 5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid?
5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid has a molecular weight of 316.40 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102689940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).