2-tert-butylsulfanylbicyclo[3.2.1]octa-1,3,5(8)-triene

C12H16S — CID 66888230

IUPAC2-tert-butylsulfanylbicyclo[3.2.1]octa-1,3,5(8)-triene
SMILESCC(C)(C)Sc1ccc2cc1CC2
InChIInChI=1S/C12H16S/c1-12(2,3)13-11-7-5-9-4-6-10(11)8-9/h5,7-8H,4,6H2,1-3H3
InChIKeyXGLSGKUSIXMYQO-UHFFFAOYSA-N
MW192.33 g/mol
LogP3.68
Rot. Bonds1

About 2-tert-butylsulfanylbicyclo[3.2.1]octa-1,3,5(8)-triene

2-tert-butylsulfanylbicyclo[3.2.1]octa-1,3,5(8)-triene (PubChem CID 66888230) has the molecular formula C12H16S and a molecular weight of 192.33 g/mol. Its IUPAC name is 2-tert-butylsulfanylbicyclo[3.2.1]octa-1,3,5(8)-triene.

Molecular Properties

Compound Name2-tert-butylsulfanylbicyclo[3.2.1]octa-1,3,5(8)-triene
PubChem CID66888230
Molecular FormulaC12H16S
Molecular Weight192.33 g/mol
Exact Mass192.10
IUPAC Name2-tert-butylsulfanylbicyclo[3.2.1]octa-1,3,5(8)-triene
SMILESCC(C)(C)Sc1ccc2cc1CC2
InChIInChI=1S/C12H16S/c1-12(2,3)13-11-7-5-9-4-6-10(11)8-9/h5,7-8H,4,6H2,1-3H3
InChIKeyXGLSGKUSIXMYQO-UHFFFAOYSA-N
XLogP3.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.33
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanylbicyclo[3.2.1]octa-1,3,5(8)-triene?
The IUPAC name of 2-tert-butylsulfanylbicyclo[3.2.1]octa-1,3,5(8)-triene (CID 66888230) is 2-tert-butylsulfanylbicyclo[3.2.1]octa-1,3,5(8)-triene.
What is the SMILES notation for 2-tert-butylsulfanylbicyclo[3.2.1]octa-1,3,5(8)-triene?
The canonical SMILES for 2-tert-butylsulfanylbicyclo[3.2.1]octa-1,3,5(8)-triene is CC(C)(C)Sc1ccc2cc1CC2.
What is the InChIKey of 2-tert-butylsulfanylbicyclo[3.2.1]octa-1,3,5(8)-triene?
The InChIKey is XGLSGKUSIXMYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16S/c1-12(2,3)13-11-7-5-9-4-6-10(11)8-9/h5,7-8H,4,6H2,1-3H3.
What are the key properties of 2-tert-butylsulfanylbicyclo[3.2.1]octa-1,3,5(8)-triene?
2-tert-butylsulfanylbicyclo[3.2.1]octa-1,3,5(8)-triene has a molecular weight of 192.33 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanylbicyclo[3.2.1]octa-1,3,5(8)-triene is sourced from PubChem (CID 66888230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).