7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C16H21NS2 — CID 11033644

IUPAC7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCCCCCn1c2ccsc2c2sccc21
InChIInChI=1S/C16H21NS2/c1-2-3-4-5-6-7-10-17-13-8-11-18-15(13)16-14(17)9-12-19-16/h8-9,11-12H,2-7,10H2,1H3
InChIKeyGGCJLBJHTUIOES-UHFFFAOYSA-N
MW291.48 g/mol
LogP6.28
Rot. Bonds7

About 7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 11033644) has the molecular formula C16H21NS2 and a molecular weight of 291.48 g/mol. Its IUPAC name is 7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID11033644
Molecular FormulaC16H21NS2
Molecular Weight291.48 g/mol
Exact Mass291.11
IUPAC Name7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCCCCCn1c2ccsc2c2sccc21
InChIInChI=1S/C16H21NS2/c1-2-3-4-5-6-7-10-17-13-8-11-18-15(13)16-14(17)9-12-19-16/h8-9,11-12H,2-7,10H2,1H3
InChIKeyGGCJLBJHTUIOES-UHFFFAOYSA-N
XLogP6.28
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.48
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 11033644) is 7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is CCCCCCCCn1c2ccsc2c2sccc21.
What is the InChIKey of 7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is GGCJLBJHTUIOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NS2/c1-2-3-4-5-6-7-10-17-13-8-11-18-15(13)16-14(17)9-12-19-16/h8-9,11-12H,2-7,10H2,1H3.
What are the key properties of 7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 291.48 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 11033644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).