5-(2-methylsulfanylpropyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione

C23H22O4S2 — CID 11316279

IUPAC5-(2-methylsulfanylpropyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione
SMILESCSC(C)CC1OC(=O)C(C(=O)CC2c3ccccc3Sc3ccccc32)C1=O
InChIInChI=1S/C23H22O4S2/c1-13(28-2)11-18-22(25)21(23(26)27-18)17(24)12-16-14-7-3-5-9-19(14)29-20-10-6-4-8-15(16)20/h3-10,13,16,18,21H,11-12H2,1-2H3
InChIKeyTZOXZEUHWILOGA-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.49
Rot. Bonds6

About 5-(2-methylsulfanylpropyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione

5-(2-methylsulfanylpropyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione (PubChem CID 11316279) has the molecular formula C23H22O4S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 5-(2-methylsulfanylpropyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione.

Molecular Properties

Compound Name5-(2-methylsulfanylpropyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione
PubChem CID11316279
Molecular FormulaC23H22O4S2
Molecular Weight426.56 g/mol
Exact Mass426.10
IUPAC Name5-(2-methylsulfanylpropyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione
SMILESCSC(C)CC1OC(=O)C(C(=O)CC2c3ccccc3Sc3ccccc32)C1=O
InChIInChI=1S/C23H22O4S2/c1-13(28-2)11-18-22(25)21(23(26)27-18)17(24)12-16-14-7-3-5-9-19(14)29-20-10-6-4-8-15(16)20/h3-10,13,16,18,21H,11-12H2,1-2H3
InChIKeyTZOXZEUHWILOGA-UHFFFAOYSA-N
XLogP4.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylsulfanylpropyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione?
The IUPAC name of 5-(2-methylsulfanylpropyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione (CID 11316279) is 5-(2-methylsulfanylpropyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione.
What is the SMILES notation for 5-(2-methylsulfanylpropyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione?
The canonical SMILES for 5-(2-methylsulfanylpropyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione is CSC(C)CC1OC(=O)C(C(=O)CC2c3ccccc3Sc3ccccc32)C1=O.
What is the InChIKey of 5-(2-methylsulfanylpropyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione?
The InChIKey is TZOXZEUHWILOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O4S2/c1-13(28-2)11-18-22(25)21(23(26)27-18)17(24)12-16-14-7-3-5-9-19(14)29-20-10-6-4-8-15(16)20/h3-10,13,16,18,21H,11-12H2,1-2H3.
What are the key properties of 5-(2-methylsulfanylpropyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione?
5-(2-methylsulfanylpropyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione has a molecular weight of 426.56 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfanylpropyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione is sourced from PubChem (CID 11316279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).