6-propan-2-yl-12-thia-14-azatricyclo[9.3.2.01,16]hexadecane-13-carbonitrile

C18H30N2S — CID 166974943

IUPAC6-propan-2-yl-12-thia-14-azatricyclo[9.3.2.01,16]hexadecane-13-carbonitrile
SMILESCC(C)C1CCCCC2SC(C#N)NC3(CCCC1)CC23
InChIInChI=1S/C18H30N2S/c1-13(2)14-7-3-4-9-16-15-11-18(15,10-6-5-8-14)20-17(12-19)21-16/h13-17,20H,3-11H2,1-2H3
InChIKeyFRDJZJGUKHTOSH-UHFFFAOYSA-N
MW306.52 g/mol
LogP4.71
Rot. Bonds1

About 6-propan-2-yl-12-thia-14-azatricyclo[9.3.2.01,16]hexadecane-13-carbonitrile

6-propan-2-yl-12-thia-14-azatricyclo[9.3.2.01,16]hexadecane-13-carbonitrile (PubChem CID 166974943) has the molecular formula C18H30N2S and a molecular weight of 306.52 g/mol. Its IUPAC name is 6-propan-2-yl-12-thia-14-azatricyclo[9.3.2.01,16]hexadecane-13-carbonitrile.

Molecular Properties

Compound Name6-propan-2-yl-12-thia-14-azatricyclo[9.3.2.01,16]hexadecane-13-carbonitrile
PubChem CID166974943
Molecular FormulaC18H30N2S
Molecular Weight306.52 g/mol
Exact Mass306.21
IUPAC Name6-propan-2-yl-12-thia-14-azatricyclo[9.3.2.01,16]hexadecane-13-carbonitrile
SMILESCC(C)C1CCCCC2SC(C#N)NC3(CCCC1)CC23
InChIInChI=1S/C18H30N2S/c1-13(2)14-7-3-4-9-16-15-11-18(15,10-6-5-8-14)20-17(12-19)21-16/h13-17,20H,3-11H2,1-2H3
InChIKeyFRDJZJGUKHTOSH-UHFFFAOYSA-N
XLogP4.71
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-12-thia-14-azatricyclo[9.3.2.01,16]hexadecane-13-carbonitrile?
The IUPAC name of 6-propan-2-yl-12-thia-14-azatricyclo[9.3.2.01,16]hexadecane-13-carbonitrile (CID 166974943) is 6-propan-2-yl-12-thia-14-azatricyclo[9.3.2.01,16]hexadecane-13-carbonitrile.
What is the SMILES notation for 6-propan-2-yl-12-thia-14-azatricyclo[9.3.2.01,16]hexadecane-13-carbonitrile?
The canonical SMILES for 6-propan-2-yl-12-thia-14-azatricyclo[9.3.2.01,16]hexadecane-13-carbonitrile is CC(C)C1CCCCC2SC(C#N)NC3(CCCC1)CC23.
What is the InChIKey of 6-propan-2-yl-12-thia-14-azatricyclo[9.3.2.01,16]hexadecane-13-carbonitrile?
The InChIKey is FRDJZJGUKHTOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2S/c1-13(2)14-7-3-4-9-16-15-11-18(15,10-6-5-8-14)20-17(12-19)21-16/h13-17,20H,3-11H2,1-2H3.
What are the key properties of 6-propan-2-yl-12-thia-14-azatricyclo[9.3.2.01,16]hexadecane-13-carbonitrile?
6-propan-2-yl-12-thia-14-azatricyclo[9.3.2.01,16]hexadecane-13-carbonitrile has a molecular weight of 306.52 g/mol, XLogP of 4.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-12-thia-14-azatricyclo[9.3.2.01,16]hexadecane-13-carbonitrile is sourced from PubChem (CID 166974943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).