bis(9H-thioxanthen-1-yl)methanone

C27H18OS2 — CID 67045780

IUPACbis(9H-thioxanthen-1-yl)methanone
SMILESO=C(c1cccc2c1Cc1ccccc1S2)c1cccc2c1Cc1ccccc1S2
InChIInChI=1S/C27H18OS2/c28-27(19-9-5-13-25-21(19)15-17-7-1-3-11-23(17)29-25)20-10-6-14-26-22(20)16-18-8-2-4-12-24(18)30-26/h1-14H,15-16H2
InChIKeyJQLAZWYIQRDJNP-UHFFFAOYSA-N
MW422.57 g/mol
LogP7.03
Rot. Bonds2

About bis(9H-thioxanthen-1-yl)methanone

bis(9H-thioxanthen-1-yl)methanone (PubChem CID 67045780) has the molecular formula C27H18OS2 and a molecular weight of 422.57 g/mol. Its IUPAC name is bis(9H-thioxanthen-1-yl)methanone.

Molecular Properties

Compound Namebis(9H-thioxanthen-1-yl)methanone
PubChem CID67045780
Molecular FormulaC27H18OS2
Molecular Weight422.57 g/mol
Exact Mass422.08
IUPAC Namebis(9H-thioxanthen-1-yl)methanone
SMILESO=C(c1cccc2c1Cc1ccccc1S2)c1cccc2c1Cc1ccccc1S2
InChIInChI=1S/C27H18OS2/c28-27(19-9-5-13-25-21(19)15-17-7-1-3-11-23(17)29-25)20-10-6-14-26-22(20)16-18-8-2-4-12-24(18)30-26/h1-14H,15-16H2
InChIKeyJQLAZWYIQRDJNP-UHFFFAOYSA-N
XLogP7.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis(9H-thioxanthen-1-yl)methanone?
The IUPAC name of bis(9H-thioxanthen-1-yl)methanone (CID 67045780) is bis(9H-thioxanthen-1-yl)methanone.
What is the SMILES notation for bis(9H-thioxanthen-1-yl)methanone?
The canonical SMILES for bis(9H-thioxanthen-1-yl)methanone is O=C(c1cccc2c1Cc1ccccc1S2)c1cccc2c1Cc1ccccc1S2.
What is the InChIKey of bis(9H-thioxanthen-1-yl)methanone?
The InChIKey is JQLAZWYIQRDJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18OS2/c28-27(19-9-5-13-25-21(19)15-17-7-1-3-11-23(17)29-25)20-10-6-14-26-22(20)16-18-8-2-4-12-24(18)30-26/h1-14H,15-16H2.
What are the key properties of bis(9H-thioxanthen-1-yl)methanone?
bis(9H-thioxanthen-1-yl)methanone has a molecular weight of 422.57 g/mol, XLogP of 7.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9H-thioxanthen-1-yl)methanone is sourced from PubChem (CID 67045780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).