4a,5a,6,6a,7,8,9,10-octahydro-4H-benzo[b]thioxanthene

C17H20S — CID 88786192

IUPAC4a,5a,6,6a,7,8,9,10-octahydro-4H-benzo[b]thioxanthene
SMILESC1=CCC2SC3CC4CCCCC4=CC3=CC2=C1
InChIInChI=1S/C17H20S/c1-2-6-13-11-17-15(9-12(13)5-1)10-14-7-3-4-8-16(14)18-17/h3-4,7,9-10,13,16-17H,1-2,5-6,8,11H2
InChIKeyLGPGFNSEECEYEA-UHFFFAOYSA-N
MW256.41 g/mol
LogP4.80
Rot. Bonds

About 4a,5a,6,6a,7,8,9,10-octahydro-4H-benzo[b]thioxanthene

4a,5a,6,6a,7,8,9,10-octahydro-4H-benzo[b]thioxanthene (PubChem CID 88786192) has the molecular formula C17H20S and a molecular weight of 256.41 g/mol. Its IUPAC name is 4a,5a,6,6a,7,8,9,10-octahydro-4H-benzo[b]thioxanthene.

Molecular Properties

Compound Name4a,5a,6,6a,7,8,9,10-octahydro-4H-benzo[b]thioxanthene
PubChem CID88786192
Molecular FormulaC17H20S
Molecular Weight256.41 g/mol
Exact Mass256.13
IUPAC Name4a,5a,6,6a,7,8,9,10-octahydro-4H-benzo[b]thioxanthene
SMILESC1=CCC2SC3CC4CCCCC4=CC3=CC2=C1
InChIInChI=1S/C17H20S/c1-2-6-13-11-17-15(9-12(13)5-1)10-14-7-3-4-8-16(14)18-17/h3-4,7,9-10,13,16-17H,1-2,5-6,8,11H2
InChIKeyLGPGFNSEECEYEA-UHFFFAOYSA-N
XLogP4.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4a,5a,6,6a,7,8,9,10-octahydro-4H-benzo[b]thioxanthene?
The IUPAC name of 4a,5a,6,6a,7,8,9,10-octahydro-4H-benzo[b]thioxanthene (CID 88786192) is 4a,5a,6,6a,7,8,9,10-octahydro-4H-benzo[b]thioxanthene.
What is the SMILES notation for 4a,5a,6,6a,7,8,9,10-octahydro-4H-benzo[b]thioxanthene?
The canonical SMILES for 4a,5a,6,6a,7,8,9,10-octahydro-4H-benzo[b]thioxanthene is C1=CCC2SC3CC4CCCCC4=CC3=CC2=C1.
What is the InChIKey of 4a,5a,6,6a,7,8,9,10-octahydro-4H-benzo[b]thioxanthene?
The InChIKey is LGPGFNSEECEYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20S/c1-2-6-13-11-17-15(9-12(13)5-1)10-14-7-3-4-8-16(14)18-17/h3-4,7,9-10,13,16-17H,1-2,5-6,8,11H2.
What are the key properties of 4a,5a,6,6a,7,8,9,10-octahydro-4H-benzo[b]thioxanthene?
4a,5a,6,6a,7,8,9,10-octahydro-4H-benzo[b]thioxanthene has a molecular weight of 256.41 g/mol, XLogP of 4.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5a,6,6a,7,8,9,10-octahydro-4H-benzo[b]thioxanthene is sourced from PubChem (CID 88786192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).