2-chloro-8,11-dimethylnaphtho[2,3-b]thioxanthen-14-one

C23H15ClOS — CID 59502516

IUPAC2-chloro-8,11-dimethylnaphtho[2,3-b]thioxanthen-14-one
SMILESCc1ccc(C)c2cc3cc4c(=O)c5cc(Cl)ccc5sc4cc3cc12
InChIInChI=1S/C23H15ClOS/c1-12-3-4-13(2)18-8-15-10-22-19(9-14(15)7-17(12)18)23(25)20-11-16(24)5-6-21(20)26-22/h3-11H,1-2H3
InChIKeyMGAQWJJPZMZOTO-UHFFFAOYSA-N
MW374.89 g/mol
LogP6.99
Rot. Bonds

About 2-chloro-8,11-dimethylnaphtho[2,3-b]thioxanthen-14-one

2-chloro-8,11-dimethylnaphtho[2,3-b]thioxanthen-14-one (PubChem CID 59502516) has the molecular formula C23H15ClOS and a molecular weight of 374.89 g/mol. Its IUPAC name is 2-chloro-8,11-dimethylnaphtho[2,3-b]thioxanthen-14-one.

Molecular Properties

Compound Name2-chloro-8,11-dimethylnaphtho[2,3-b]thioxanthen-14-one
PubChem CID59502516
Molecular FormulaC23H15ClOS
Molecular Weight374.89 g/mol
Exact Mass374.05
IUPAC Name2-chloro-8,11-dimethylnaphtho[2,3-b]thioxanthen-14-one
SMILESCc1ccc(C)c2cc3cc4c(=O)c5cc(Cl)ccc5sc4cc3cc12
InChIInChI=1S/C23H15ClOS/c1-12-3-4-13(2)18-8-15-10-22-19(9-14(15)7-17(12)18)23(25)20-11-16(24)5-6-21(20)26-22/h3-11H,1-2H3
InChIKeyMGAQWJJPZMZOTO-UHFFFAOYSA-N
XLogP6.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.89
LogP ≤ 56.99
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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Related Compounds

2,8,11-trichloronaphtho[2,3-b]thioxanthen-14-one
CID 59502530
2,9,10-trichloronaphtho[2,3-b]thioxanthen-14-one
CID 59502532
10-chloronaphtho[2,3-b]thioxanthen-14-one
CID 59502506
2-chlorothioxanthen-9-one;9,10-dimethylanthracene
CID 158085285
6-chloro-2,3-dimethylthiochromen-4-one
CID 86172878
2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one
CID 89027957
6-chloro-2-methylthiochromen-4-one
CID 2810162
(7-chloro-9-oxothioxanthen-2-yl)thiourea
CID 169357317
2-butyl-8,11-dichloronaphtho[2,3-b]thioxanthen-14-one
CID 89027951
3,5-dichloro-2-methyl-1-benzothiophene
CID 59511137
11-bromo-2-methylnaphtho[2,3-b]thioxanthen-14-one
CID 59502538
5-chloro-2-methyl-1-benzothiophen-3-ol
CID 90918117

Frequently Asked Questions

What is the IUPAC name of 2-chloro-8,11-dimethylnaphtho[2,3-b]thioxanthen-14-one?
The IUPAC name of 2-chloro-8,11-dimethylnaphtho[2,3-b]thioxanthen-14-one (CID 59502516) is 2-chloro-8,11-dimethylnaphtho[2,3-b]thioxanthen-14-one.
What is the SMILES notation for 2-chloro-8,11-dimethylnaphtho[2,3-b]thioxanthen-14-one?
The canonical SMILES for 2-chloro-8,11-dimethylnaphtho[2,3-b]thioxanthen-14-one is Cc1ccc(C)c2cc3cc4c(=O)c5cc(Cl)ccc5sc4cc3cc12.
What is the InChIKey of 2-chloro-8,11-dimethylnaphtho[2,3-b]thioxanthen-14-one?
The InChIKey is MGAQWJJPZMZOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClOS/c1-12-3-4-13(2)18-8-15-10-22-19(9-14(15)7-17(12)18)23(25)20-11-16(24)5-6-21(20)26-22/h3-11H,1-2H3.
What are the key properties of 2-chloro-8,11-dimethylnaphtho[2,3-b]thioxanthen-14-one?
2-chloro-8,11-dimethylnaphtho[2,3-b]thioxanthen-14-one has a molecular weight of 374.89 g/mol, XLogP of 6.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8,11-dimethylnaphtho[2,3-b]thioxanthen-14-one is sourced from PubChem (CID 59502516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).