9-ethyl-15-thia-17-azabicyclo[12.3.1]octadecane-16-carbonitrile

C19H34N2S — CID 166975250

IUPAC9-ethyl-15-thia-17-azabicyclo[12.3.1]octadecane-16-carbonitrile
SMILESCCC1CCCCCCCC2CC(CCCC1)SC(C#N)N2
InChIInChI=1S/C19H34N2S/c1-2-16-10-6-4-3-5-7-12-17-14-18(13-9-8-11-16)22-19(15-20)21-17/h16-19,21H,2-14H2,1H3
InChIKeyDWJXZJVMZZYMEL-UHFFFAOYSA-N
MW322.56 g/mol
LogP5.63
Rot. Bonds1

About 9-ethyl-15-thia-17-azabicyclo[12.3.1]octadecane-16-carbonitrile

9-ethyl-15-thia-17-azabicyclo[12.3.1]octadecane-16-carbonitrile (PubChem CID 166975250) has the molecular formula C19H34N2S and a molecular weight of 322.56 g/mol. Its IUPAC name is 9-ethyl-15-thia-17-azabicyclo[12.3.1]octadecane-16-carbonitrile.

Molecular Properties

Compound Name9-ethyl-15-thia-17-azabicyclo[12.3.1]octadecane-16-carbonitrile
PubChem CID166975250
Molecular FormulaC19H34N2S
Molecular Weight322.56 g/mol
Exact Mass322.24
IUPAC Name9-ethyl-15-thia-17-azabicyclo[12.3.1]octadecane-16-carbonitrile
SMILESCCC1CCCCCCCC2CC(CCCC1)SC(C#N)N2
InChIInChI=1S/C19H34N2S/c1-2-16-10-6-4-3-5-7-12-17-14-18(13-9-8-11-16)22-19(15-20)21-17/h16-19,21H,2-14H2,1H3
InChIKeyDWJXZJVMZZYMEL-UHFFFAOYSA-N
XLogP5.63
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.56
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-15-thia-17-azabicyclo[12.3.1]octadecane-16-carbonitrile?
The IUPAC name of 9-ethyl-15-thia-17-azabicyclo[12.3.1]octadecane-16-carbonitrile (CID 166975250) is 9-ethyl-15-thia-17-azabicyclo[12.3.1]octadecane-16-carbonitrile.
What is the SMILES notation for 9-ethyl-15-thia-17-azabicyclo[12.3.1]octadecane-16-carbonitrile?
The canonical SMILES for 9-ethyl-15-thia-17-azabicyclo[12.3.1]octadecane-16-carbonitrile is CCC1CCCCCCCC2CC(CCCC1)SC(C#N)N2.
What is the InChIKey of 9-ethyl-15-thia-17-azabicyclo[12.3.1]octadecane-16-carbonitrile?
The InChIKey is DWJXZJVMZZYMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2S/c1-2-16-10-6-4-3-5-7-12-17-14-18(13-9-8-11-16)22-19(15-20)21-17/h16-19,21H,2-14H2,1H3.
What are the key properties of 9-ethyl-15-thia-17-azabicyclo[12.3.1]octadecane-16-carbonitrile?
9-ethyl-15-thia-17-azabicyclo[12.3.1]octadecane-16-carbonitrile has a molecular weight of 322.56 g/mol, XLogP of 5.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-15-thia-17-azabicyclo[12.3.1]octadecane-16-carbonitrile is sourced from PubChem (CID 166975250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).