4-chloro-3-(4-chlorophenyl)sulfanylthioxanthen-9-one

C19H10Cl2OS2 — CID 56952231

IUPAC4-chloro-3-(4-chlorophenyl)sulfanylthioxanthen-9-one
SMILESO=c1c2ccccc2sc2c(Cl)c(Sc3ccc(Cl)cc3)ccc12
InChIInChI=1S/C19H10Cl2OS2/c20-11-5-7-12(8-6-11)23-16-10-9-14-18(22)13-3-1-2-4-15(13)24-19(14)17(16)21/h1-10H
InChIKeyLJNITSWIWDVWHX-UHFFFAOYSA-N
MW389.33 g/mol
LogP6.87
Rot. Bonds2

About 4-chloro-3-(4-chlorophenyl)sulfanylthioxanthen-9-one

4-chloro-3-(4-chlorophenyl)sulfanylthioxanthen-9-one (PubChem CID 56952231) has the molecular formula C19H10Cl2OS2 and a molecular weight of 389.33 g/mol. Its IUPAC name is 4-chloro-3-(4-chlorophenyl)sulfanylthioxanthen-9-one.

Molecular Properties

Compound Name4-chloro-3-(4-chlorophenyl)sulfanylthioxanthen-9-one
PubChem CID56952231
Molecular FormulaC19H10Cl2OS2
Molecular Weight389.33 g/mol
Exact Mass387.96
IUPAC Name4-chloro-3-(4-chlorophenyl)sulfanylthioxanthen-9-one
SMILESO=c1c2ccccc2sc2c(Cl)c(Sc3ccc(Cl)cc3)ccc12
InChIInChI=1S/C19H10Cl2OS2/c20-11-5-7-12(8-6-11)23-16-10-9-14-18(22)13-3-1-2-4-15(13)24-19(14)17(16)21/h1-10H
InChIKeyLJNITSWIWDVWHX-UHFFFAOYSA-N
XLogP6.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.33
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4-chlorophenyl)sulfanylthioxanthen-9-one?
The IUPAC name of 4-chloro-3-(4-chlorophenyl)sulfanylthioxanthen-9-one (CID 56952231) is 4-chloro-3-(4-chlorophenyl)sulfanylthioxanthen-9-one.
What is the SMILES notation for 4-chloro-3-(4-chlorophenyl)sulfanylthioxanthen-9-one?
The canonical SMILES for 4-chloro-3-(4-chlorophenyl)sulfanylthioxanthen-9-one is O=c1c2ccccc2sc2c(Cl)c(Sc3ccc(Cl)cc3)ccc12.
What is the InChIKey of 4-chloro-3-(4-chlorophenyl)sulfanylthioxanthen-9-one?
The InChIKey is LJNITSWIWDVWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl2OS2/c20-11-5-7-12(8-6-11)23-16-10-9-14-18(22)13-3-1-2-4-15(13)24-19(14)17(16)21/h1-10H.
What are the key properties of 4-chloro-3-(4-chlorophenyl)sulfanylthioxanthen-9-one?
4-chloro-3-(4-chlorophenyl)sulfanylthioxanthen-9-one has a molecular weight of 389.33 g/mol, XLogP of 6.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(4-chlorophenyl)sulfanylthioxanthen-9-one is sourced from PubChem (CID 56952231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).