9-thiophen-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

C17H16O3S — CID 2921090

IUPAC9-thiophen-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESO=C1CCCC2=C1C(c1cccs1)C1=C(CCCC1=O)O2
InChIInChI=1S/C17H16O3S/c18-10-4-1-6-12-15(10)17(14-8-3-9-21-14)16-11(19)5-2-7-13(16)20-12/h3,8-9,17H,1-2,4-7H2
InChIKeyFTPKJOJBDBKZQJ-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.88
Rot. Bonds1

About 9-thiophen-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

9-thiophen-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (PubChem CID 2921090) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 9-thiophen-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-thiophen-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
PubChem CID2921090
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name9-thiophen-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESO=C1CCCC2=C1C(c1cccs1)C1=C(CCCC1=O)O2
InChIInChI=1S/C17H16O3S/c18-10-4-1-6-12-15(10)17(14-8-3-9-21-14)16-11(19)5-2-7-13(16)20-12/h3,8-9,17H,1-2,4-7H2
InChIKeyFTPKJOJBDBKZQJ-UHFFFAOYSA-N
XLogP3.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-thiophen-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-thiophen-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (CID 2921090) is 9-thiophen-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-thiophen-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-thiophen-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is O=C1CCCC2=C1C(c1cccs1)C1=C(CCCC1=O)O2.
What is the InChIKey of 9-thiophen-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The InChIKey is FTPKJOJBDBKZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c18-10-4-1-6-12-15(10)17(14-8-3-9-21-14)16-11(19)5-2-7-13(16)20-12/h3,8-9,17H,1-2,4-7H2.
What are the key properties of 9-thiophen-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
9-thiophen-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione has a molecular weight of 300.38 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-thiophen-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 2921090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).