1,2-diethylthioxanthen-9-one;3,6-dimethoxythioxanthen-9-one;2-methoxythioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one

C105H84O10S7 — CID 157179284

IUPAC1,2-diethylthioxanthen-9-one;3,6-dimethoxythioxanthen-9-one;2-methoxythioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one
SMILESCC(C)c1ccc2sc3ccccc3c(=O)c2c1.CC(C)c1cccc2c(=O)c3ccccc3sc12.CCc1ccc2sc3ccccc3c(=O)c2c1CC.COc1ccc2c(=O)c3ccc(OC)cc3sc2c1.COc1ccc2sc3ccccc3c(=O)c2c1.Cc1ccc2sc3ccccc3c(=O)c2c1.O=c1c2ccccc2sc2ccccc12
InChIInChI=1S/C17H16OS.2C16H14OS.C15H12O3S.C14H10O2S.C14H10OS.C13H8OS/c1-3-11-9-10-15-16(12(11)4-2)17(18)13-7-5-6-8-14(13)19-15;1-10(2)11-7-5-8-13-15(17)12-6-3-4-9-14(12)18-16(11)13;1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15;1-17-9-3-5-11-13(7-9)19-14-8-10(18-2)4-6-12(14)15(11)16;1-16-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)17-13;1-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13;14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h5-10H,3-4H2,1-2H3;2*3-10H,1-2H3;3-8H,1-2H3;2-8H,1H3;2-8H,1H3;1-8H
InChIKeyAOJOULRDZZSVPH-UHFFFAOYSA-N
MW1730.29 g/mol
LogP27.61
Rot. Bonds7

About 1,2-diethylthioxanthen-9-one;3,6-dimethoxythioxanthen-9-one;2-methoxythioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one

1,2-diethylthioxanthen-9-one;3,6-dimethoxythioxanthen-9-one;2-methoxythioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one (PubChem CID 157179284) has the molecular formula C105H84O10S7 and a molecular weight of 1730.29 g/mol. Its IUPAC name is 1,2-diethylthioxanthen-9-one;3,6-dimethoxythioxanthen-9-one;2-methoxythioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one.

Molecular Properties

Compound Name1,2-diethylthioxanthen-9-one;3,6-dimethoxythioxanthen-9-one;2-methoxythioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one
PubChem CID157179284
Molecular FormulaC105H84O10S7
Molecular Weight1730.29 g/mol
Exact Mass1728.41
IUPAC Name1,2-diethylthioxanthen-9-one;3,6-dimethoxythioxanthen-9-one;2-methoxythioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one
SMILESCC(C)c1ccc2sc3ccccc3c(=O)c2c1.CC(C)c1cccc2c(=O)c3ccccc3sc12.CCc1ccc2sc3ccccc3c(=O)c2c1CC.COc1ccc2c(=O)c3ccc(OC)cc3sc2c1.COc1ccc2sc3ccccc3c(=O)c2c1.Cc1ccc2sc3ccccc3c(=O)c2c1.O=c1c2ccccc2sc2ccccc12
InChIInChI=1S/C17H16OS.2C16H14OS.C15H12O3S.C14H10O2S.C14H10OS.C13H8OS/c1-3-11-9-10-15-16(12(11)4-2)17(18)13-7-5-6-8-14(13)19-15;1-10(2)11-7-5-8-13-15(17)12-6-3-4-9-14(12)18-16(11)13;1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15;1-17-9-3-5-11-13(7-9)19-14-8-10(18-2)4-6-12(14)15(11)16;1-16-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)17-13;1-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13;14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h5-10H,3-4H2,1-2H3;2*3-10H,1-2H3;3-8H,1-2H3;2-8H,1H3;2-8H,1H3;1-8H
InChIKeyAOJOULRDZZSVPH-UHFFFAOYSA-N
XLogP27.61
TPSA147.18 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001730.29
LogP ≤ 527.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 1,2-diethylthioxanthen-9-one;3,6-dimethoxythioxanthen-9-one;2-methoxythioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(1-chloro-4-ethylthioxanthen-9-one);2,4-diethylthioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one
CID 157400262
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
cerium;2-propan-2-ylthioxanthen-9-one
CID 174919316
2-ethoxythioxanthen-9-one
CID 14150410
propanal;1-propan-2-ylthioxanthen-9-one
CID 87995354
6-(ethoxymethyl)-2-methoxythioxanthen-9-one
CID 67017490
diphenylmethanone;2-propan-2-ylthioxanthen-9-one
CID 158949201
1-methyl-3-propan-2-yldibenzothiophene;1-methyl-4-propan-2-yldibenzothiophene;1-methyl-6-propan-2-yldibenzothiophene;1-methyl-7-propan-2-yldibenzothiophene;1-methyl-8-propan-2-yldibenzothiophene;1-methyl-9-propan-2-yldibenzothiophene;2-methyl-4-propan-2-yldibenzothiophene;3-methyl-1-propan-2-yldibenzothiophene;4-methyl-1-propan-2-yldibenzothiophene;4-methyl-2-propan-2-yldibenzothiophene
CID 163503597
6-fluoro-2-propan-2-ylthioxanthen-9-one
CID 620918
(2,3,4,5,6-pentafluorophenoxy)boronic acid;2-propan-2-ylthioxanthen-9-one
CID 175736436
(9-oxothioxanthen-3-yl) acetate
CID 147267913
1-[2-(diethylamino)ethylamino]-7-methoxythioxanthen-9-one
CID 22915306

Frequently Asked Questions

What is the IUPAC name of 1,2-diethylthioxanthen-9-one;3,6-dimethoxythioxanthen-9-one;2-methoxythioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one?
The IUPAC name of 1,2-diethylthioxanthen-9-one;3,6-dimethoxythioxanthen-9-one;2-methoxythioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one (CID 157179284) is 1,2-diethylthioxanthen-9-one;3,6-dimethoxythioxanthen-9-one;2-methoxythioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one.
What is the SMILES notation for 1,2-diethylthioxanthen-9-one;3,6-dimethoxythioxanthen-9-one;2-methoxythioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one?
The canonical SMILES for 1,2-diethylthioxanthen-9-one;3,6-dimethoxythioxanthen-9-one;2-methoxythioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one is CC(C)c1ccc2sc3ccccc3c(=O)c2c1.CC(C)c1cccc2c(=O)c3ccccc3sc12.CCc1ccc2sc3ccccc3c(=O)c2c1CC.COc1ccc2c(=O)c3ccc(OC)cc3sc2c1.COc1ccc2sc3ccccc3c(=O)c2c1.Cc1ccc2sc3ccccc3c(=O)c2c1.O=c1c2ccccc2sc2ccccc12.
What is the InChIKey of 1,2-diethylthioxanthen-9-one;3,6-dimethoxythioxanthen-9-one;2-methoxythioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one?
The InChIKey is AOJOULRDZZSVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16OS.2C16H14OS.C15H12O3S.C14H10O2S.C14H10OS.C13H8OS/c1-3-11-9-10-15-16(12(11)4-2)17(18)13-7-5-6-8-14(13)19-15;1-10(2)11-7-5-8-13-15(17)12-6-3-4-9-14(12)18-16(11)13;1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15;1-17-9-3-5-11-13(7-9)19-14-8-10(18-2)4-6-12(14)15(11)16;1-16-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)17-13;1-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13;14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h5-10H,3-4H2,1-2H3;2*3-10H,1-2H3;3-8H,1-2H3;2-8H,1H3;2-8H,1H3;1-8H.
What are the key properties of 1,2-diethylthioxanthen-9-one;3,6-dimethoxythioxanthen-9-one;2-methoxythioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one?
1,2-diethylthioxanthen-9-one;3,6-dimethoxythioxanthen-9-one;2-methoxythioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one has a molecular weight of 1730.29 g/mol, XLogP of 27.61, 7 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethylthioxanthen-9-one;3,6-dimethoxythioxanthen-9-one;2-methoxythioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one is sourced from PubChem (CID 157179284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).