2-ethylsulfanyl-5-piperidin-1-ium-4-yl-1,3,4-oxadiazole

C9H16N3OS+ — CID 9170791

IUPAC2-ethylsulfanyl-5-piperidin-1-ium-4-yl-1,3,4-oxadiazole
SMILESCCSc1nnc(C2CC[NH2+]CC2)o1
InChIInChI=1S/C9H15N3OS/c1-2-14-9-12-11-8(13-9)7-3-5-10-6-4-7/h7,10H,2-6H2,1H3/p+1
InChIKeySAMUOFXXKHAXSU-UHFFFAOYSA-O
MW214.31 g/mol
LogP0.62
Rot. Bonds3

About 2-ethylsulfanyl-5-piperidin-1-ium-4-yl-1,3,4-oxadiazole

2-ethylsulfanyl-5-piperidin-1-ium-4-yl-1,3,4-oxadiazole (PubChem CID 9170791) has the molecular formula C9H16N3OS+ and a molecular weight of 214.31 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-piperidin-1-ium-4-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-ethylsulfanyl-5-piperidin-1-ium-4-yl-1,3,4-oxadiazole
PubChem CID9170791
Molecular FormulaC9H16N3OS+
Molecular Weight214.31 g/mol
Exact Mass214.10
IUPAC Name2-ethylsulfanyl-5-piperidin-1-ium-4-yl-1,3,4-oxadiazole
SMILESCCSc1nnc(C2CC[NH2+]CC2)o1
InChIInChI=1S/C9H15N3OS/c1-2-14-9-12-11-8(13-9)7-3-5-10-6-4-7/h7,10H,2-6H2,1H3/p+1
InChIKeySAMUOFXXKHAXSU-UHFFFAOYSA-O
XLogP0.62
TPSA55.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5-piperidin-1-ium-4-yl-1,3,4-oxadiazole?
The IUPAC name of 2-ethylsulfanyl-5-piperidin-1-ium-4-yl-1,3,4-oxadiazole (CID 9170791) is 2-ethylsulfanyl-5-piperidin-1-ium-4-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-ethylsulfanyl-5-piperidin-1-ium-4-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-ethylsulfanyl-5-piperidin-1-ium-4-yl-1,3,4-oxadiazole is CCSc1nnc(C2CC[NH2+]CC2)o1.
What is the InChIKey of 2-ethylsulfanyl-5-piperidin-1-ium-4-yl-1,3,4-oxadiazole?
The InChIKey is SAMUOFXXKHAXSU-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H15N3OS/c1-2-14-9-12-11-8(13-9)7-3-5-10-6-4-7/h7,10H,2-6H2,1H3/p+1.
What are the key properties of 2-ethylsulfanyl-5-piperidin-1-ium-4-yl-1,3,4-oxadiazole?
2-ethylsulfanyl-5-piperidin-1-ium-4-yl-1,3,4-oxadiazole has a molecular weight of 214.31 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-piperidin-1-ium-4-yl-1,3,4-oxadiazole is sourced from PubChem (CID 9170791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).