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

C17H20S — CID 54418888

IUPAC5a,6,6a,7,8,9,10,10a-octahydro-4aH-benzo[b]thioxanthene
SMILESC1=CC2=CC3=CC4CCCCC4CC3SC2C=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/h3-4,7-10,12-13,16-17H,1-2,5-6,11H2
InChIKeyVZKDCZRCAMMWJY-UHFFFAOYSA-N
MW256.41 g/mol
LogP4.66
Rot. Bonds

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

5a,6,6a,7,8,9,10,10a-octahydro-4aH-benzo[b]thioxanthene (PubChem CID 54418888) has the molecular formula C17H20S and a molecular weight of 256.41 g/mol. Its IUPAC name is 5a,6,6a,7,8,9,10,10a-octahydro-4aH-benzo[b]thioxanthene.

Molecular Properties

Compound Name5a,6,6a,7,8,9,10,10a-octahydro-4aH-benzo[b]thioxanthene
PubChem CID54418888
Molecular FormulaC17H20S
Molecular Weight256.41 g/mol
Exact Mass256.13
IUPAC Name5a,6,6a,7,8,9,10,10a-octahydro-4aH-benzo[b]thioxanthene
SMILESC1=CC2=CC3=CC4CCCCC4CC3SC2C=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/h3-4,7-10,12-13,16-17H,1-2,5-6,11H2
InChIKeyVZKDCZRCAMMWJY-UHFFFAOYSA-N
XLogP4.66
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 ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5a,6,6a,7,8,9,10,10a-octahydro-4aH-benzo[b]thioxanthene?
The IUPAC name of 5a,6,6a,7,8,9,10,10a-octahydro-4aH-benzo[b]thioxanthene (CID 54418888) is 5a,6,6a,7,8,9,10,10a-octahydro-4aH-benzo[b]thioxanthene.
What is the SMILES notation for 5a,6,6a,7,8,9,10,10a-octahydro-4aH-benzo[b]thioxanthene?
The canonical SMILES for 5a,6,6a,7,8,9,10,10a-octahydro-4aH-benzo[b]thioxanthene is C1=CC2=CC3=CC4CCCCC4CC3SC2C=C1.
What is the InChIKey of 5a,6,6a,7,8,9,10,10a-octahydro-4aH-benzo[b]thioxanthene?
The InChIKey is VZKDCZRCAMMWJY-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/h3-4,7-10,12-13,16-17H,1-2,5-6,11H2.
What are the key properties of 5a,6,6a,7,8,9,10,10a-octahydro-4aH-benzo[b]thioxanthene?
5a,6,6a,7,8,9,10,10a-octahydro-4aH-benzo[b]thioxanthene has a molecular weight of 256.41 g/mol, XLogP of 4.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5a,6,6a,7,8,9,10,10a-octahydro-4aH-benzo[b]thioxanthene is sourced from PubChem (CID 54418888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).