6-cyclononyloxy-1,3-benzothiazole-2-carbonitrile

C17H20N2OS — CID 155231565

IUPAC6-cyclononyloxy-1,3-benzothiazole-2-carbonitrile
SMILESN#Cc1nc2ccc(OC3CCCCCCCC3)cc2s1
InChIInChI=1S/C17H20N2OS/c18-12-17-19-15-10-9-14(11-16(15)21-17)20-13-7-5-3-1-2-4-6-8-13/h9-11,13H,1-8H2
InChIKeyLINNPBLKWPUQAO-UHFFFAOYSA-N
MW300.43 g/mol
LogP5.05
Rot. Bonds2

About 6-cyclononyloxy-1,3-benzothiazole-2-carbonitrile

6-cyclononyloxy-1,3-benzothiazole-2-carbonitrile (PubChem CID 155231565) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 6-cyclononyloxy-1,3-benzothiazole-2-carbonitrile.

Molecular Properties

Compound Name6-cyclononyloxy-1,3-benzothiazole-2-carbonitrile
PubChem CID155231565
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name6-cyclononyloxy-1,3-benzothiazole-2-carbonitrile
SMILESN#Cc1nc2ccc(OC3CCCCCCCC3)cc2s1
InChIInChI=1S/C17H20N2OS/c18-12-17-19-15-10-9-14(11-16(15)21-17)20-13-7-5-3-1-2-4-6-8-13/h9-11,13H,1-8H2
InChIKeyLINNPBLKWPUQAO-UHFFFAOYSA-N
XLogP5.05
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.43
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-cyclononyloxy-1,3-benzothiazole-2-carbonitrile?
The IUPAC name of 6-cyclononyloxy-1,3-benzothiazole-2-carbonitrile (CID 155231565) is 6-cyclononyloxy-1,3-benzothiazole-2-carbonitrile.
What is the SMILES notation for 6-cyclononyloxy-1,3-benzothiazole-2-carbonitrile?
The canonical SMILES for 6-cyclononyloxy-1,3-benzothiazole-2-carbonitrile is N#Cc1nc2ccc(OC3CCCCCCCC3)cc2s1.
What is the InChIKey of 6-cyclononyloxy-1,3-benzothiazole-2-carbonitrile?
The InChIKey is LINNPBLKWPUQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c18-12-17-19-15-10-9-14(11-16(15)21-17)20-13-7-5-3-1-2-4-6-8-13/h9-11,13H,1-8H2.
What are the key properties of 6-cyclononyloxy-1,3-benzothiazole-2-carbonitrile?
6-cyclononyloxy-1,3-benzothiazole-2-carbonitrile has a molecular weight of 300.43 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclononyloxy-1,3-benzothiazole-2-carbonitrile is sourced from PubChem (CID 155231565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).