5,6-ditert-butyl-4-thia-6-azatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene

C19H27NS — CID 58963014

IUPAC5,6-ditert-butyl-4-thia-6-azatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene
SMILESCC(C)(C)N1C2Cc3ccccc3C2C2SC21C(C)(C)C
InChIInChI=1S/C19H27NS/c1-17(2,3)19-16(21-19)15-13-10-8-7-9-12(13)11-14(15)20(19)18(4,5)6/h7-10,14-16H,11H2,1-6H3
InChIKeyBZNYJKOAYSTLKP-UHFFFAOYSA-N
MW301.50 g/mol
LogP4.67
Rot. Bonds

About 5,6-ditert-butyl-4-thia-6-azatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene

5,6-ditert-butyl-4-thia-6-azatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene (PubChem CID 58963014) has the molecular formula C19H27NS and a molecular weight of 301.50 g/mol. Its IUPAC name is 5,6-ditert-butyl-4-thia-6-azatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene.

Molecular Properties

Compound Name5,6-ditert-butyl-4-thia-6-azatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene
PubChem CID58963014
Molecular FormulaC19H27NS
Molecular Weight301.50 g/mol
Exact Mass301.19
IUPAC Name5,6-ditert-butyl-4-thia-6-azatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene
SMILESCC(C)(C)N1C2Cc3ccccc3C2C2SC21C(C)(C)C
InChIInChI=1S/C19H27NS/c1-17(2,3)19-16(21-19)15-13-10-8-7-9-12(13)11-14(15)20(19)18(4,5)6/h7-10,14-16H,11H2,1-6H3
InChIKeyBZNYJKOAYSTLKP-UHFFFAOYSA-N
XLogP4.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-4-thia-6-azatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene?
The IUPAC name of 5,6-ditert-butyl-4-thia-6-azatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene (CID 58963014) is 5,6-ditert-butyl-4-thia-6-azatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene.
What is the SMILES notation for 5,6-ditert-butyl-4-thia-6-azatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene?
The canonical SMILES for 5,6-ditert-butyl-4-thia-6-azatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene is CC(C)(C)N1C2Cc3ccccc3C2C2SC21C(C)(C)C.
What is the InChIKey of 5,6-ditert-butyl-4-thia-6-azatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene?
The InChIKey is BZNYJKOAYSTLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NS/c1-17(2,3)19-16(21-19)15-13-10-8-7-9-12(13)11-14(15)20(19)18(4,5)6/h7-10,14-16H,11H2,1-6H3.
What are the key properties of 5,6-ditert-butyl-4-thia-6-azatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene?
5,6-ditert-butyl-4-thia-6-azatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene has a molecular weight of 301.50 g/mol, XLogP of 4.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-4-thia-6-azatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene is sourced from PubChem (CID 58963014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).