1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone

C11H17N5OS — CID 90616009

IUPAC1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone
SMILESCSC1CC2CCC(C1)N2C(=O)Cn1cnnn1
InChIInChI=1S/C11H17N5OS/c1-18-10-4-8-2-3-9(5-10)16(8)11(17)6-15-7-12-13-14-15/h7-10H,2-6H2,1H3
InChIKeyHMBBYBQFBXPAMD-UHFFFAOYSA-N
MW267.36 g/mol
LogP0.56
Rot. Bonds3

About 1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone

1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone (PubChem CID 90616009) has the molecular formula C11H17N5OS and a molecular weight of 267.36 g/mol. Its IUPAC name is 1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone
PubChem CID90616009
Molecular FormulaC11H17N5OS
Molecular Weight267.36 g/mol
Exact Mass267.12
IUPAC Name1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone
SMILESCSC1CC2CCC(C1)N2C(=O)Cn1cnnn1
InChIInChI=1S/C11H17N5OS/c1-18-10-4-8-2-3-9(5-10)16(8)11(17)6-15-7-12-13-14-15/h7-10H,2-6H2,1H3
InChIKeyHMBBYBQFBXPAMD-UHFFFAOYSA-N
XLogP0.56
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone?
The IUPAC name of 1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone (CID 90616009) is 1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone.
What is the SMILES notation for 1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone?
The canonical SMILES for 1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone is CSC1CC2CCC(C1)N2C(=O)Cn1cnnn1.
What is the InChIKey of 1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone?
The InChIKey is HMBBYBQFBXPAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5OS/c1-18-10-4-8-2-3-9(5-10)16(8)11(17)6-15-7-12-13-14-15/h7-10H,2-6H2,1H3.
What are the key properties of 1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone?
1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone has a molecular weight of 267.36 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 90616009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).