3-(8-bromo-9-oxo-5-propoxythioxanthen-3-yl)-1-chloro-4-ethylthioxanthen-9-one

C31H22BrClO3S2 — CID 175628380

IUPAC3-(8-bromo-9-oxo-5-propoxythioxanthen-3-yl)-1-chloro-4-ethylthioxanthen-9-one
SMILESCCCOc1ccc(Br)c2c(=O)c3ccc(-c4cc(Cl)c5c(=O)c6ccccc6sc5c4CC)cc3sc12
InChIInChI=1S/C31H22BrClO3S2/c1-3-13-36-23-12-11-21(32)26-28(34)19-10-9-16(14-25(19)38-31(23)26)20-15-22(33)27-29(35)18-7-5-6-8-24(18)37-30(27)17(20)4-2/h5-12,14-15H,3-4,13H2,1-2H3
InChIKeyJGZDCMXZMJQPET-UHFFFAOYSA-N
MW622.01 g/mol
LogP9.58
Rot. Bonds5

About 3-(8-bromo-9-oxo-5-propoxythioxanthen-3-yl)-1-chloro-4-ethylthioxanthen-9-one

3-(8-bromo-9-oxo-5-propoxythioxanthen-3-yl)-1-chloro-4-ethylthioxanthen-9-one (PubChem CID 175628380) has the molecular formula C31H22BrClO3S2 and a molecular weight of 622.01 g/mol. Its IUPAC name is 3-(8-bromo-9-oxo-5-propoxythioxanthen-3-yl)-1-chloro-4-ethylthioxanthen-9-one.

Molecular Properties

Compound Name3-(8-bromo-9-oxo-5-propoxythioxanthen-3-yl)-1-chloro-4-ethylthioxanthen-9-one
PubChem CID175628380
Molecular FormulaC31H22BrClO3S2
Molecular Weight622.01 g/mol
Exact Mass619.99
IUPAC Name3-(8-bromo-9-oxo-5-propoxythioxanthen-3-yl)-1-chloro-4-ethylthioxanthen-9-one
SMILESCCCOc1ccc(Br)c2c(=O)c3ccc(-c4cc(Cl)c5c(=O)c6ccccc6sc5c4CC)cc3sc12
InChIInChI=1S/C31H22BrClO3S2/c1-3-13-36-23-12-11-21(32)26-28(34)19-10-9-16(14-25(19)38-31(23)26)20-15-22(33)27-29(35)18-7-5-6-8-24(18)37-30(27)17(20)4-2/h5-12,14-15H,3-4,13H2,1-2H3
InChIKeyJGZDCMXZMJQPET-UHFFFAOYSA-N
XLogP9.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.01
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-propoxythioxanthen-9-one;1-chloro-4-ethylthioxanthen-9-one;1-chloro-4-phenoxythioxanthen-9-one
CID 167670841
1-chloro-4-propoxythioxanthen-9-one;formyl 2-methylbenzoate
CID 174796208
4-butoxy-1-fluorothioxanthen-9-one;ethane
CID 144535192
1-chloro-4-propoxysulfanylthioxanthen-9-one
CID 141202324
4-[4-amino-6-hydroxy-4-(2-hydroxyethyl)hexoxy]-1-chlorothioxanthen-9-one
CID 71272124
3-(1-chloro-9-oxothioxanthen-4-yl)oxypropyl-bis(2-hydroxyethyl)-methylazanium bromide
CID 71272118
(4-benzoylphenyl)-(8-chloro-9-oxo-5-propoxythioxanthen-2-yl)-(4-methylphenyl)sulfanium hexafluorophosphate
CID 171830970
2-(1-chloro-9-oxothioxanthen-4-yl)oxy-N,N-bis(2-hydroxyethyl)acetamide
CID 69083132
1-chloro-4-methoxythioxanthen-9-one;9,10-dibutoxyanthracene;9,10-diethoxyanthracene;9,10-dimethoxyanthracene;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one
CID 160903082
2-[4-[tert-butyl(dimethyl)silyl]oxy-9-oxothioxanthen-1-yl]oxyethyl-ethylazanium dichloride
CID 23504941
2-chloro-4-ethylthioxanthen-9-one
CID 71344920
1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-trimethylsilyloxythioxanthen-9-one
CID 11961429

Frequently Asked Questions

What is the IUPAC name of 3-(8-bromo-9-oxo-5-propoxythioxanthen-3-yl)-1-chloro-4-ethylthioxanthen-9-one?
The IUPAC name of 3-(8-bromo-9-oxo-5-propoxythioxanthen-3-yl)-1-chloro-4-ethylthioxanthen-9-one (CID 175628380) is 3-(8-bromo-9-oxo-5-propoxythioxanthen-3-yl)-1-chloro-4-ethylthioxanthen-9-one.
What is the SMILES notation for 3-(8-bromo-9-oxo-5-propoxythioxanthen-3-yl)-1-chloro-4-ethylthioxanthen-9-one?
The canonical SMILES for 3-(8-bromo-9-oxo-5-propoxythioxanthen-3-yl)-1-chloro-4-ethylthioxanthen-9-one is CCCOc1ccc(Br)c2c(=O)c3ccc(-c4cc(Cl)c5c(=O)c6ccccc6sc5c4CC)cc3sc12.
What is the InChIKey of 3-(8-bromo-9-oxo-5-propoxythioxanthen-3-yl)-1-chloro-4-ethylthioxanthen-9-one?
The InChIKey is JGZDCMXZMJQPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22BrClO3S2/c1-3-13-36-23-12-11-21(32)26-28(34)19-10-9-16(14-25(19)38-31(23)26)20-15-22(33)27-29(35)18-7-5-6-8-24(18)37-30(27)17(20)4-2/h5-12,14-15H,3-4,13H2,1-2H3.
What are the key properties of 3-(8-bromo-9-oxo-5-propoxythioxanthen-3-yl)-1-chloro-4-ethylthioxanthen-9-one?
3-(8-bromo-9-oxo-5-propoxythioxanthen-3-yl)-1-chloro-4-ethylthioxanthen-9-one has a molecular weight of 622.01 g/mol, XLogP of 9.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-bromo-9-oxo-5-propoxythioxanthen-3-yl)-1-chloro-4-ethylthioxanthen-9-one is sourced from PubChem (CID 175628380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).