2-chlorothioxanthen-9-one;9,10-dimethylanthracene

C29H21ClOS — CID 158085285

IUPAC2-chlorothioxanthen-9-one;9,10-dimethylanthracene
SMILESCc1c2ccccc2c(C)c2ccccc12.O=c1c2ccccc2sc2ccc(Cl)cc12
InChIInChI=1S/C16H14.C13H7ClOS/c1-11-13-7-3-5-9-15(13)12(2)16-10-6-4-8-14(11)16;14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h3-10H,1-2H3;1-7H
InChIKeyFNLAEFJTVNWTOY-UHFFFAOYSA-N
MW453.01 g/mol
LogP8.68
Rot. Bonds

About 2-chlorothioxanthen-9-one;9,10-dimethylanthracene

2-chlorothioxanthen-9-one;9,10-dimethylanthracene (PubChem CID 158085285) has the molecular formula C29H21ClOS and a molecular weight of 453.01 g/mol. Its IUPAC name is 2-chlorothioxanthen-9-one;9,10-dimethylanthracene.

Molecular Properties

Compound Name2-chlorothioxanthen-9-one;9,10-dimethylanthracene
PubChem CID158085285
Molecular FormulaC29H21ClOS
Molecular Weight453.01 g/mol
Exact Mass452.10
IUPAC Name2-chlorothioxanthen-9-one;9,10-dimethylanthracene
SMILESCc1c2ccccc2c(C)c2ccccc12.O=c1c2ccccc2sc2ccc(Cl)cc12
InChIInChI=1S/C16H14.C13H7ClOS/c1-11-13-7-3-5-9-15(13)12(2)16-10-6-4-8-14(11)16;14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h3-10H,1-2H3;1-7H
InChIKeyFNLAEFJTVNWTOY-UHFFFAOYSA-N
XLogP8.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.01
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-chlorothioxanthen-9-one;9,10-dimethylanthracene?
The IUPAC name of 2-chlorothioxanthen-9-one;9,10-dimethylanthracene (CID 158085285) is 2-chlorothioxanthen-9-one;9,10-dimethylanthracene.
What is the SMILES notation for 2-chlorothioxanthen-9-one;9,10-dimethylanthracene?
The canonical SMILES for 2-chlorothioxanthen-9-one;9,10-dimethylanthracene is Cc1c2ccccc2c(C)c2ccccc12.O=c1c2ccccc2sc2ccc(Cl)cc12.
What is the InChIKey of 2-chlorothioxanthen-9-one;9,10-dimethylanthracene?
The InChIKey is FNLAEFJTVNWTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14.C13H7ClOS/c1-11-13-7-3-5-9-15(13)12(2)16-10-6-4-8-14(11)16;14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h3-10H,1-2H3;1-7H.
What are the key properties of 2-chlorothioxanthen-9-one;9,10-dimethylanthracene?
2-chlorothioxanthen-9-one;9,10-dimethylanthracene has a molecular weight of 453.01 g/mol, XLogP of 8.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorothioxanthen-9-one;9,10-dimethylanthracene is sourced from PubChem (CID 158085285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).