9-tert-butyl-2,3,4,9-tetrahydro-1H-thioxanthene

C17H22S — CID 162498933

IUPAC9-tert-butyl-2,3,4,9-tetrahydro-1H-thioxanthene
SMILESCC(C)(C)C1C2=C(CCCC2)Sc2ccccc21
InChIInChI=1S/C17H22S/c1-17(2,3)16-12-8-4-6-10-14(12)18-15-11-7-5-9-13(15)16/h4,6,8,10,16H,5,7,9,11H2,1-3H3
InChIKeyZMIWGTJGUKCKFZ-UHFFFAOYSA-N
MW258.43 g/mol
LogP5.75
Rot. Bonds

About 9-tert-butyl-2,3,4,9-tetrahydro-1H-thioxanthene

9-tert-butyl-2,3,4,9-tetrahydro-1H-thioxanthene (PubChem CID 162498933) has the molecular formula C17H22S and a molecular weight of 258.43 g/mol. Its IUPAC name is 9-tert-butyl-2,3,4,9-tetrahydro-1H-thioxanthene.

Molecular Properties

Compound Name9-tert-butyl-2,3,4,9-tetrahydro-1H-thioxanthene
PubChem CID162498933
Molecular FormulaC17H22S
Molecular Weight258.43 g/mol
Exact Mass258.14
IUPAC Name9-tert-butyl-2,3,4,9-tetrahydro-1H-thioxanthene
SMILESCC(C)(C)C1C2=C(CCCC2)Sc2ccccc21
InChIInChI=1S/C17H22S/c1-17(2,3)16-12-8-4-6-10-14(12)18-15-11-7-5-9-13(15)16/h4,6,8,10,16H,5,7,9,11H2,1-3H3
InChIKeyZMIWGTJGUKCKFZ-UHFFFAOYSA-N
XLogP5.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.43
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-2,3,4,9-tetrahydro-1H-thioxanthene?
The IUPAC name of 9-tert-butyl-2,3,4,9-tetrahydro-1H-thioxanthene (CID 162498933) is 9-tert-butyl-2,3,4,9-tetrahydro-1H-thioxanthene.
What is the SMILES notation for 9-tert-butyl-2,3,4,9-tetrahydro-1H-thioxanthene?
The canonical SMILES for 9-tert-butyl-2,3,4,9-tetrahydro-1H-thioxanthene is CC(C)(C)C1C2=C(CCCC2)Sc2ccccc21.
What is the InChIKey of 9-tert-butyl-2,3,4,9-tetrahydro-1H-thioxanthene?
The InChIKey is ZMIWGTJGUKCKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22S/c1-17(2,3)16-12-8-4-6-10-14(12)18-15-11-7-5-9-13(15)16/h4,6,8,10,16H,5,7,9,11H2,1-3H3.
What are the key properties of 9-tert-butyl-2,3,4,9-tetrahydro-1H-thioxanthene?
9-tert-butyl-2,3,4,9-tetrahydro-1H-thioxanthene has a molecular weight of 258.43 g/mol, XLogP of 5.75, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-2,3,4,9-tetrahydro-1H-thioxanthene is sourced from PubChem (CID 162498933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).