2-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]thiolane 1,1-dioxide

C13H20N2O4S — CID 138005493

IUPAC2-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]thiolane 1,1-dioxide
SMILESCOC1(c2noc(C3CCCS3(=O)=O)n2)CCCCC1
InChIInChI=1S/C13H20N2O4S/c1-18-13(7-3-2-4-8-13)12-14-11(19-15-12)10-6-5-9-20(10,16)17/h10H,2-9H2,1H3
InChIKeyXUAYKVMITAQAFE-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.13
Rot. Bonds3

About 2-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]thiolane 1,1-dioxide

2-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]thiolane 1,1-dioxide (PubChem CID 138005493) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name2-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]thiolane 1,1-dioxide
PubChem CID138005493
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name2-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]thiolane 1,1-dioxide
SMILESCOC1(c2noc(C3CCCS3(=O)=O)n2)CCCCC1
InChIInChI=1S/C13H20N2O4S/c1-18-13(7-3-2-4-8-13)12-14-11(19-15-12)10-6-5-9-20(10,16)17/h10H,2-9H2,1H3
InChIKeyXUAYKVMITAQAFE-UHFFFAOYSA-N
XLogP2.13
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(1-methoxycycloheptyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 116743243
3-[3-(1-methoxycycloheptyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 116743162
2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 104611970
5-(azepan-2-yl)-3-(1-methoxycyclopentyl)-1,2,4-oxadiazole
CID 104609716
3-(1-methoxycyclohexyl)-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole
CID 104912078
3-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-ol
CID 104612063
[2-[3-(1-methoxycycloheptyl)-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine
CID 116743214
3-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473998
cis-(1S,3R)-3-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 114173552
3-(1-methoxycyclopentyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 104609747
N-cyclopropyl-3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-amine
CID 116778285
(3S,5S)-5-[3-(1-methoxycycloheptyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912581

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]thiolane 1,1-dioxide?
The IUPAC name of 2-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]thiolane 1,1-dioxide (CID 138005493) is 2-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 2-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]thiolane 1,1-dioxide?
The canonical SMILES for 2-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]thiolane 1,1-dioxide is COC1(c2noc(C3CCCS3(=O)=O)n2)CCCCC1.
What is the InChIKey of 2-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]thiolane 1,1-dioxide?
The InChIKey is XUAYKVMITAQAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-18-13(7-3-2-4-8-13)12-14-11(19-15-12)10-6-5-9-20(10,16)17/h10H,2-9H2,1H3.
What are the key properties of 2-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]thiolane 1,1-dioxide?
2-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]thiolane 1,1-dioxide has a molecular weight of 300.38 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 138005493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).