3,3,6,6-tetramethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

C22H26O3S — CID 1146967

IUPAC3,3,6,6-tetramethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCc1ccsc1C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C22H26O3S/c1-12-6-7-26-20(12)19-17-13(23)8-21(2,3)10-15(17)25-16-11-22(4,5)9-14(24)18(16)19/h6-7,19H,8-11H2,1-5H3
InChIKeyFPTXUWPTGSRMDQ-UHFFFAOYSA-N
MW370.51 g/mol
LogP5.46
Rot. Bonds1

About 3,3,6,6-tetramethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

3,3,6,6-tetramethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 1146967) has the molecular formula C22H26O3S and a molecular weight of 370.51 g/mol. Its IUPAC name is 3,3,6,6-tetramethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name3,3,6,6-tetramethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
PubChem CID1146967
Molecular FormulaC22H26O3S
Molecular Weight370.51 g/mol
Exact Mass370.16
IUPAC Name3,3,6,6-tetramethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCc1ccsc1C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C22H26O3S/c1-12-6-7-26-20(12)19-17-13(23)8-21(2,3)10-15(17)25-16-11-22(4,5)9-14(24)18(16)19/h6-7,19H,8-11H2,1-5H3
InChIKeyFPTXUWPTGSRMDQ-UHFFFAOYSA-N
XLogP5.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.51
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,6,6-tetramethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The IUPAC name of 3,3,6,6-tetramethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 1146967) is 3,3,6,6-tetramethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 3,3,6,6-tetramethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 3,3,6,6-tetramethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is Cc1ccsc1C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 3,3,6,6-tetramethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The InChIKey is FPTXUWPTGSRMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3S/c1-12-6-7-26-20(12)19-17-13(23)8-21(2,3)10-15(17)25-16-11-22(4,5)9-14(24)18(16)19/h6-7,19H,8-11H2,1-5H3.
What are the key properties of 3,3,6,6-tetramethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
3,3,6,6-tetramethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 370.51 g/mol, XLogP of 5.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6-tetramethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 1146967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).