7-chloro-3-(2,4-dichlorophenyl)-3,4,4a,9a-tetrahydro-2H-thioxanthene-1,9-dione

C19H13Cl3O2S — CID 44581733

IUPAC7-chloro-3-(2,4-dichlorophenyl)-3,4,4a,9a-tetrahydro-2H-thioxanthene-1,9-dione
SMILESO=C1CC(c2ccc(Cl)cc2Cl)CC2Sc3ccc(Cl)cc3C(=O)C12
InChIInChI=1S/C19H13Cl3O2S/c20-10-2-4-16-13(7-10)19(24)18-15(23)5-9(6-17(18)25-16)12-3-1-11(21)8-14(12)22/h1-4,7-9,17-18H,5-6H2
InChIKeyPZKSLHZFBRDKRX-UHFFFAOYSA-N
MW411.74 g/mol
LogP6.07
Rot. Bonds1

About 7-chloro-3-(2,4-dichlorophenyl)-3,4,4a,9a-tetrahydro-2H-thioxanthene-1,9-dione

7-chloro-3-(2,4-dichlorophenyl)-3,4,4a,9a-tetrahydro-2H-thioxanthene-1,9-dione (PubChem CID 44581733) has the molecular formula C19H13Cl3O2S and a molecular weight of 411.74 g/mol. Its IUPAC name is 7-chloro-3-(2,4-dichlorophenyl)-3,4,4a,9a-tetrahydro-2H-thioxanthene-1,9-dione.

Molecular Properties

Compound Name7-chloro-3-(2,4-dichlorophenyl)-3,4,4a,9a-tetrahydro-2H-thioxanthene-1,9-dione
PubChem CID44581733
Molecular FormulaC19H13Cl3O2S
Molecular Weight411.74 g/mol
Exact Mass409.97
IUPAC Name7-chloro-3-(2,4-dichlorophenyl)-3,4,4a,9a-tetrahydro-2H-thioxanthene-1,9-dione
SMILESO=C1CC(c2ccc(Cl)cc2Cl)CC2Sc3ccc(Cl)cc3C(=O)C12
InChIInChI=1S/C19H13Cl3O2S/c20-10-2-4-16-13(7-10)19(24)18-15(23)5-9(6-17(18)25-16)12-3-1-11(21)8-14(12)22/h1-4,7-9,17-18H,5-6H2
InChIKeyPZKSLHZFBRDKRX-UHFFFAOYSA-N
XLogP6.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.74
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 7-chloro-3-(2,4-dichlorophenyl)-3,4,4a,9a-tetrahydro-2H-thioxanthene-1,9-dione?
The IUPAC name of 7-chloro-3-(2,4-dichlorophenyl)-3,4,4a,9a-tetrahydro-2H-thioxanthene-1,9-dione (CID 44581733) is 7-chloro-3-(2,4-dichlorophenyl)-3,4,4a,9a-tetrahydro-2H-thioxanthene-1,9-dione.
What is the SMILES notation for 7-chloro-3-(2,4-dichlorophenyl)-3,4,4a,9a-tetrahydro-2H-thioxanthene-1,9-dione?
The canonical SMILES for 7-chloro-3-(2,4-dichlorophenyl)-3,4,4a,9a-tetrahydro-2H-thioxanthene-1,9-dione is O=C1CC(c2ccc(Cl)cc2Cl)CC2Sc3ccc(Cl)cc3C(=O)C12.
What is the InChIKey of 7-chloro-3-(2,4-dichlorophenyl)-3,4,4a,9a-tetrahydro-2H-thioxanthene-1,9-dione?
The InChIKey is PZKSLHZFBRDKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3O2S/c20-10-2-4-16-13(7-10)19(24)18-15(23)5-9(6-17(18)25-16)12-3-1-11(21)8-14(12)22/h1-4,7-9,17-18H,5-6H2.
What are the key properties of 7-chloro-3-(2,4-dichlorophenyl)-3,4,4a,9a-tetrahydro-2H-thioxanthene-1,9-dione?
7-chloro-3-(2,4-dichlorophenyl)-3,4,4a,9a-tetrahydro-2H-thioxanthene-1,9-dione has a molecular weight of 411.74 g/mol, XLogP of 6.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(2,4-dichlorophenyl)-3,4,4a,9a-tetrahydro-2H-thioxanthene-1,9-dione is sourced from PubChem (CID 44581733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).