7-tert-butyl-3-methyl-10-thia-3-azatricyclo[7.5.1.05,15]pentadeca-5(15),6,8-triene

C18H27NS — CID 171605894

IUPAC7-tert-butyl-3-methyl-10-thia-3-azatricyclo[7.5.1.05,15]pentadeca-5(15),6,8-triene
SMILESCN1Cc2cc(C(C)(C)C)cc3c2C(CCCCS3)C1
InChIInChI=1S/C18H27NS/c1-18(2,3)15-9-14-12-19(4)11-13-7-5-6-8-20-16(10-15)17(13)14/h9-10,13H,5-8,11-12H2,1-4H3
InChIKeyCVYGERDFGABSME-UHFFFAOYSA-N
MW289.49 g/mol
LogP4.79
Rot. Bonds

About 7-tert-butyl-3-methyl-10-thia-3-azatricyclo[7.5.1.05,15]pentadeca-5(15),6,8-triene

7-tert-butyl-3-methyl-10-thia-3-azatricyclo[7.5.1.05,15]pentadeca-5(15),6,8-triene (PubChem CID 171605894) has the molecular formula C18H27NS and a molecular weight of 289.49 g/mol. Its IUPAC name is 7-tert-butyl-3-methyl-10-thia-3-azatricyclo[7.5.1.05,15]pentadeca-5(15),6,8-triene.

Molecular Properties

Compound Name7-tert-butyl-3-methyl-10-thia-3-azatricyclo[7.5.1.05,15]pentadeca-5(15),6,8-triene
PubChem CID171605894
Molecular FormulaC18H27NS
Molecular Weight289.49 g/mol
Exact Mass289.19
IUPAC Name7-tert-butyl-3-methyl-10-thia-3-azatricyclo[7.5.1.05,15]pentadeca-5(15),6,8-triene
SMILESCN1Cc2cc(C(C)(C)C)cc3c2C(CCCCS3)C1
InChIInChI=1S/C18H27NS/c1-18(2,3)15-9-14-12-19(4)11-13-7-5-6-8-20-16(10-15)17(13)14/h9-10,13H,5-8,11-12H2,1-4H3
InChIKeyCVYGERDFGABSME-UHFFFAOYSA-N
XLogP4.79
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.49
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3-methyl-10-thia-3-azatricyclo[7.5.1.05,15]pentadeca-5(15),6,8-triene?
The IUPAC name of 7-tert-butyl-3-methyl-10-thia-3-azatricyclo[7.5.1.05,15]pentadeca-5(15),6,8-triene (CID 171605894) is 7-tert-butyl-3-methyl-10-thia-3-azatricyclo[7.5.1.05,15]pentadeca-5(15),6,8-triene.
What is the SMILES notation for 7-tert-butyl-3-methyl-10-thia-3-azatricyclo[7.5.1.05,15]pentadeca-5(15),6,8-triene?
The canonical SMILES for 7-tert-butyl-3-methyl-10-thia-3-azatricyclo[7.5.1.05,15]pentadeca-5(15),6,8-triene is CN1Cc2cc(C(C)(C)C)cc3c2C(CCCCS3)C1.
What is the InChIKey of 7-tert-butyl-3-methyl-10-thia-3-azatricyclo[7.5.1.05,15]pentadeca-5(15),6,8-triene?
The InChIKey is CVYGERDFGABSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NS/c1-18(2,3)15-9-14-12-19(4)11-13-7-5-6-8-20-16(10-15)17(13)14/h9-10,13H,5-8,11-12H2,1-4H3.
What are the key properties of 7-tert-butyl-3-methyl-10-thia-3-azatricyclo[7.5.1.05,15]pentadeca-5(15),6,8-triene?
7-tert-butyl-3-methyl-10-thia-3-azatricyclo[7.5.1.05,15]pentadeca-5(15),6,8-triene has a molecular weight of 289.49 g/mol, XLogP of 4.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3-methyl-10-thia-3-azatricyclo[7.5.1.05,15]pentadeca-5(15),6,8-triene is sourced from PubChem (CID 171605894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).