6-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2λ6-thiaspiro[3.3]heptane 2,2-dioxide

C15H15ClN2O3S — CID 167990839

IUPAC6-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2λ6-thiaspiro[3.3]heptane 2,2-dioxide
SMILESO=S1(=O)CC2(CC(c3nc(Cc4ccccc4Cl)no3)C2)C1
InChIInChI=1S/C15H15ClN2O3S/c16-12-4-2-1-3-10(12)5-13-17-14(21-18-13)11-6-15(7-11)8-22(19,20)9-15/h1-4,11H,5-9H2
InChIKeyCENGTCLOMVLCLL-UHFFFAOYSA-N
MW338.82 g/mol
LogP2.61
Rot. Bonds3

About 6-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2λ6-thiaspiro[3.3]heptane 2,2-dioxide

6-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2λ6-thiaspiro[3.3]heptane 2,2-dioxide (PubChem CID 167990839) has the molecular formula C15H15ClN2O3S and a molecular weight of 338.82 g/mol. Its IUPAC name is 6-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2λ6-thiaspiro[3.3]heptane 2,2-dioxide.

Molecular Properties

Compound Name6-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2λ6-thiaspiro[3.3]heptane 2,2-dioxide
PubChem CID167990839
Molecular FormulaC15H15ClN2O3S
Molecular Weight338.82 g/mol
Exact Mass338.05
IUPAC Name6-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2λ6-thiaspiro[3.3]heptane 2,2-dioxide
SMILESO=S1(=O)CC2(CC(c3nc(Cc4ccccc4Cl)no3)C2)C1
InChIInChI=1S/C15H15ClN2O3S/c16-12-4-2-1-3-10(12)5-13-17-14(21-18-13)11-6-15(7-11)8-22(19,20)9-15/h1-4,11H,5-9H2
InChIKeyCENGTCLOMVLCLL-UHFFFAOYSA-N
XLogP2.61
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2λ6-thiaspiro[3.3]heptane 2,2-dioxide?
The IUPAC name of 6-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2λ6-thiaspiro[3.3]heptane 2,2-dioxide (CID 167990839) is 6-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2λ6-thiaspiro[3.3]heptane 2,2-dioxide.
What is the SMILES notation for 6-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2λ6-thiaspiro[3.3]heptane 2,2-dioxide?
The canonical SMILES for 6-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2λ6-thiaspiro[3.3]heptane 2,2-dioxide is O=S1(=O)CC2(CC(c3nc(Cc4ccccc4Cl)no3)C2)C1.
What is the InChIKey of 6-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2λ6-thiaspiro[3.3]heptane 2,2-dioxide?
The InChIKey is CENGTCLOMVLCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3S/c16-12-4-2-1-3-10(12)5-13-17-14(21-18-13)11-6-15(7-11)8-22(19,20)9-15/h1-4,11H,5-9H2.
What are the key properties of 6-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2λ6-thiaspiro[3.3]heptane 2,2-dioxide?
6-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2λ6-thiaspiro[3.3]heptane 2,2-dioxide has a molecular weight of 338.82 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2λ6-thiaspiro[3.3]heptane 2,2-dioxide is sourced from PubChem (CID 167990839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).