2-[1-(3-tert-butylphenyl)ethenyl]-9H-thioxanthene;bis(2-[1-(3-methoxyphenyl)ethenyl]-9H-thioxanthene);2-[1-(3-methylphenyl)ethenyl]-9H-thioxanthene;2-[1-(3-propan-2-yloxyphenyl)ethenyl]-9H-thioxanthene;1-[3-[1-(9H-thioxanthen-2-yl)ethenyl]phenyl]ethanone

C138H118O4S6 — CID 157437044

IUPAC2-[1-(3-tert-butylphenyl)ethenyl]-9H-thioxanthene;bis(2-[1-(3-methoxyphenyl)ethenyl]-9H-thioxanthene);2-[1-(3-methylphenyl)ethenyl]-9H-thioxanthene;2-[1-(3-propan-2-yloxyphenyl)ethenyl]-9H-thioxanthene;1-[3-[1-(9H-thioxanthen-2-yl)ethenyl]phenyl]ethanone
SMILESC=C(c1cccc(C(C)(C)C)c1)c1ccc2c(c1)Cc1ccccc1S2.C=C(c1cccc(C(C)=O)c1)c1ccc2c(c1)Cc1ccccc1S2.C=C(c1cccc(C)c1)c1ccc2c(c1)Cc1ccccc1S2.C=C(c1cccc(OC(C)C)c1)c1ccc2c(c1)Cc1ccccc1S2.C=C(c1cccc(OC)c1)c1ccc2c(c1)Cc1ccccc1S2.C=C(c1cccc(OC)c1)c1ccc2c(c1)Cc1ccccc1S2
InChIInChI=1S/C25H24S.C24H22OS.C23H18OS.2C22H18OS.C22H18S/c1-17(18-9-7-10-22(16-18)25(2,3)4)19-12-13-24-21(14-19)15-20-8-5-6-11-23(20)26-24;1-16(2)25-22-9-6-8-18(15-22)17(3)19-11-12-24-21(13-19)14-20-7-4-5-10-23(20)26-24;1-15(17-7-5-8-19(12-17)16(2)24)18-10-11-23-21(13-18)14-20-6-3-4-9-22(20)25-23;2*1-15(16-7-5-8-20(14-16)23-2)17-10-11-22-19(12-17)13-18-6-3-4-9-21(18)24-22;1-15-6-5-8-17(12-15)16(2)18-10-11-22-20(13-18)14-19-7-3-4-9-21(19)23-22/h5-14,16H,1,15H2,2-4H3;4-13,15-16H,3,14H2,1-2H3;3-13H,1,14H2,2H3;2*3-12,14H,1,13H2,2H3;3-13H,2,14H2,1H3
InChIKeyBRFPGHRBLPFVOC-UHFFFAOYSA-N
MW2032.86 g/mol
LogP37.43
Rot. Bonds17

About 2-[1-(3-tert-butylphenyl)ethenyl]-9H-thioxanthene;bis(2-[1-(3-methoxyphenyl)ethenyl]-9H-thioxanthene);2-[1-(3-methylphenyl)ethenyl]-9H-thioxanthene;2-[1-(3-propan-2-yloxyphenyl)ethenyl]-9H-thioxanthene;1-[3-[1-(9H-thioxanthen-2-yl)ethenyl]phenyl]ethanone

2-[1-(3-tert-butylphenyl)ethenyl]-9H-thioxanthene;bis(2-[1-(3-methoxyphenyl)ethenyl]-9H-thioxanthene);2-[1-(3-methylphenyl)ethenyl]-9H-thioxanthene;2-[1-(3-propan-2-yloxyphenyl)ethenyl]-9H-thioxanthene;1-[3-[1-(9H-thioxanthen-2-yl)ethenyl]phenyl]ethanone (PubChem CID 157437044) has the molecular formula C138H118O4S6 and a molecular weight of 2032.86 g/mol. Its IUPAC name is 2-[1-(3-tert-butylphenyl)ethenyl]-9H-thioxanthene;bis(2-[1-(3-methoxyphenyl)ethenyl]-9H-thioxanthene);2-[1-(3-methylphenyl)ethenyl]-9H-thioxanthene;2-[1-(3-propan-2-yloxyphenyl)ethenyl]-9H-thioxanthene;1-[3-[1-(9H-thioxanthen-2-yl)ethenyl]phenyl]ethanone.

Molecular Properties

Compound Name2-[1-(3-tert-butylphenyl)ethenyl]-9H-thioxanthene;bis(2-[1-(3-methoxyphenyl)ethenyl]-9H-thioxanthene);2-[1-(3-methylphenyl)ethenyl]-9H-thioxanthene;2-[1-(3-propan-2-yloxyphenyl)ethenyl]-9H-thioxanthene;1-[3-[1-(9H-thioxanthen-2-yl)ethenyl]phenyl]ethanone
PubChem CID157437044
Molecular FormulaC138H118O4S6
Molecular Weight2032.86 g/mol
Exact Mass2030.74
IUPAC Name2-[1-(3-tert-butylphenyl)ethenyl]-9H-thioxanthene;bis(2-[1-(3-methoxyphenyl)ethenyl]-9H-thioxanthene);2-[1-(3-methylphenyl)ethenyl]-9H-thioxanthene;2-[1-(3-propan-2-yloxyphenyl)ethenyl]-9H-thioxanthene;1-[3-[1-(9H-thioxanthen-2-yl)ethenyl]phenyl]ethanone
SMILESC=C(c1cccc(C(C)(C)C)c1)c1ccc2c(c1)Cc1ccccc1S2.C=C(c1cccc(C(C)=O)c1)c1ccc2c(c1)Cc1ccccc1S2.C=C(c1cccc(C)c1)c1ccc2c(c1)Cc1ccccc1S2.C=C(c1cccc(OC(C)C)c1)c1ccc2c(c1)Cc1ccccc1S2.C=C(c1cccc(OC)c1)c1ccc2c(c1)Cc1ccccc1S2.C=C(c1cccc(OC)c1)c1ccc2c(c1)Cc1ccccc1S2
InChIInChI=1S/C25H24S.C24H22OS.C23H18OS.2C22H18OS.C22H18S/c1-17(18-9-7-10-22(16-18)25(2,3)4)19-12-13-24-21(14-19)15-20-8-5-6-11-23(20)26-24;1-16(2)25-22-9-6-8-18(15-22)17(3)19-11-12-24-21(13-19)14-20-7-4-5-10-23(20)26-24;1-15(17-7-5-8-19(12-17)16(2)24)18-10-11-23-21(13-18)14-20-6-3-4-9-22(20)25-23;2*1-15(16-7-5-8-20(14-16)23-2)17-10-11-22-19(12-17)13-18-6-3-4-9-21(18)24-22;1-15-6-5-8-17(12-15)16(2)18-10-11-22-20(13-18)14-19-7-3-4-9-21(19)23-22/h5-14,16H,1,15H2,2-4H3;4-13,15-16H,3,14H2,1-2H3;3-13H,1,14H2,2H3;2*3-12,14H,1,13H2,2H3;3-13H,2,14H2,1H3
InChIKeyBRFPGHRBLPFVOC-UHFFFAOYSA-N
XLogP37.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms148
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002032.86
LogP ≤ 537.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[1-(3-tert-butylphenyl)ethenyl]-9H-thioxanthene;bis(2-[1-(3-methoxyphenyl)ethenyl]-9H-thioxanthene);2-[1-(3-methylphenyl)ethenyl]-9H-thioxanthene;2-[1-(3-propan-2-yloxyphenyl)ethenyl]-9H-thioxanthene;1-[3-[1-(9H-thioxanthen-2-yl)ethenyl]phenyl]ethanone with MolForge

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Related Compounds

4-(4-Butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium
CID 157260055
10-(4-Methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;10-phenylthioxanthen-10-ium-9-one;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 158278401
1-(4-Tert-butylphenyl)-1-benzothiophen-1-ium;ethane;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 158318423
benzene;bis(3,4-dimethylphenyl)-dimethyl-lambda4-sulfane;4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;4-[(3,4-dimethylphenyl)methyl]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfanyl-1,2-dimethylbenzene;diphenylmethanone;ethane;2,3,6,7,9-pentamethyl-9-(trifluoromethyl)xanthene;2-phenylpropan-2-ylbenzene;2,3,6,7-tetramethyl-9H-xanthene
CID 158598339
10-(4-Methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 158885337
1-(4-Tert-butylphenyl)-1-benzothiophen-1-ium;10-(4-methylphenyl)phenoxathiin-10-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 158994319
1-(4-Tert-butylphenyl)-1-benzothiophen-1-ium;10-(4-methoxyphenyl)phenoxathiin-10-ium;10-(4-methylphenyl)phenoxathiin-10-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 159614609
10-(4-Methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthioxanthen-10-ium-9-one;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 161308687
Bis(4-tert-butylphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-tert-butylphenyl)-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;[4-fluoro-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methylphenyl)-[4-methyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-phenylsulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium;2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate
CID 165068001
2-Methoxythioxanthen-9-one;2-(trifluoromethyl)thioxanthen-9-one
CID 160730285
6-n-Octyloxy-11-methyl-14H-anthra(2,1,9 mna)thioxanthene-14-one
CID 13007215
1-[4-[(4-Tert-butylphenyl)methoxy]phenyl]sulfanyl-5-naphthalen-2-ylsulfanylanthracene-9,10-dione
CID 14204922

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-tert-butylphenyl)ethenyl]-9H-thioxanthene;bis(2-[1-(3-methoxyphenyl)ethenyl]-9H-thioxanthene);2-[1-(3-methylphenyl)ethenyl]-9H-thioxanthene;2-[1-(3-propan-2-yloxyphenyl)ethenyl]-9H-thioxanthene;1-[3-[1-(9H-thioxanthen-2-yl)ethenyl]phenyl]ethanone?
The IUPAC name of 2-[1-(3-tert-butylphenyl)ethenyl]-9H-thioxanthene;bis(2-[1-(3-methoxyphenyl)ethenyl]-9H-thioxanthene);2-[1-(3-methylphenyl)ethenyl]-9H-thioxanthene;2-[1-(3-propan-2-yloxyphenyl)ethenyl]-9H-thioxanthene;1-[3-[1-(9H-thioxanthen-2-yl)ethenyl]phenyl]ethanone (CID 157437044) is 2-[1-(3-tert-butylphenyl)ethenyl]-9H-thioxanthene;bis(2-[1-(3-methoxyphenyl)ethenyl]-9H-thioxanthene);2-[1-(3-methylphenyl)ethenyl]-9H-thioxanthene;2-[1-(3-propan-2-yloxyphenyl)ethenyl]-9H-thioxanthene;1-[3-[1-(9H-thioxanthen-2-yl)ethenyl]phenyl]ethanone.
What is the SMILES notation for 2-[1-(3-tert-butylphenyl)ethenyl]-9H-thioxanthene;bis(2-[1-(3-methoxyphenyl)ethenyl]-9H-thioxanthene);2-[1-(3-methylphenyl)ethenyl]-9H-thioxanthene;2-[1-(3-propan-2-yloxyphenyl)ethenyl]-9H-thioxanthene;1-[3-[1-(9H-thioxanthen-2-yl)ethenyl]phenyl]ethanone?
The canonical SMILES for 2-[1-(3-tert-butylphenyl)ethenyl]-9H-thioxanthene;bis(2-[1-(3-methoxyphenyl)ethenyl]-9H-thioxanthene);2-[1-(3-methylphenyl)ethenyl]-9H-thioxanthene;2-[1-(3-propan-2-yloxyphenyl)ethenyl]-9H-thioxanthene;1-[3-[1-(9H-thioxanthen-2-yl)ethenyl]phenyl]ethanone is C=C(c1cccc(C(C)(C)C)c1)c1ccc2c(c1)Cc1ccccc1S2.C=C(c1cccc(C(C)=O)c1)c1ccc2c(c1)Cc1ccccc1S2.C=C(c1cccc(C)c1)c1ccc2c(c1)Cc1ccccc1S2.C=C(c1cccc(OC(C)C)c1)c1ccc2c(c1)Cc1ccccc1S2.C=C(c1cccc(OC)c1)c1ccc2c(c1)Cc1ccccc1S2.C=C(c1cccc(OC)c1)c1ccc2c(c1)Cc1ccccc1S2.
What is the InChIKey of 2-[1-(3-tert-butylphenyl)ethenyl]-9H-thioxanthene;bis(2-[1-(3-methoxyphenyl)ethenyl]-9H-thioxanthene);2-[1-(3-methylphenyl)ethenyl]-9H-thioxanthene;2-[1-(3-propan-2-yloxyphenyl)ethenyl]-9H-thioxanthene;1-[3-[1-(9H-thioxanthen-2-yl)ethenyl]phenyl]ethanone?
The InChIKey is BRFPGHRBLPFVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24S.C24H22OS.C23H18OS.2C22H18OS.C22H18S/c1-17(18-9-7-10-22(16-18)25(2,3)4)19-12-13-24-21(14-19)15-20-8-5-6-11-23(20)26-24;1-16(2)25-22-9-6-8-18(15-22)17(3)19-11-12-24-21(13-19)14-20-7-4-5-10-23(20)26-24;1-15(17-7-5-8-19(12-17)16(2)24)18-10-11-23-21(13-18)14-20-6-3-4-9-22(20)25-23;2*1-15(16-7-5-8-20(14-16)23-2)17-10-11-22-19(12-17)13-18-6-3-4-9-21(18)24-22;1-15-6-5-8-17(12-15)16(2)18-10-11-22-20(13-18)14-19-7-3-4-9-21(19)23-22/h5-14,16H,1,15H2,2-4H3;4-13,15-16H,3,14H2,1-2H3;3-13H,1,14H2,2H3;2*3-12,14H,1,13H2,2H3;3-13H,2,14H2,1H3.
What are the key properties of 2-[1-(3-tert-butylphenyl)ethenyl]-9H-thioxanthene;bis(2-[1-(3-methoxyphenyl)ethenyl]-9H-thioxanthene);2-[1-(3-methylphenyl)ethenyl]-9H-thioxanthene;2-[1-(3-propan-2-yloxyphenyl)ethenyl]-9H-thioxanthene;1-[3-[1-(9H-thioxanthen-2-yl)ethenyl]phenyl]ethanone?
2-[1-(3-tert-butylphenyl)ethenyl]-9H-thioxanthene;bis(2-[1-(3-methoxyphenyl)ethenyl]-9H-thioxanthene);2-[1-(3-methylphenyl)ethenyl]-9H-thioxanthene;2-[1-(3-propan-2-yloxyphenyl)ethenyl]-9H-thioxanthene;1-[3-[1-(9H-thioxanthen-2-yl)ethenyl]phenyl]ethanone has a molecular weight of 2032.86 g/mol, XLogP of 37.43, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-tert-butylphenyl)ethenyl]-9H-thioxanthene;bis(2-[1-(3-methoxyphenyl)ethenyl]-9H-thioxanthene);2-[1-(3-methylphenyl)ethenyl]-9H-thioxanthene;2-[1-(3-propan-2-yloxyphenyl)ethenyl]-9H-thioxanthene;1-[3-[1-(9H-thioxanthen-2-yl)ethenyl]phenyl]ethanone is sourced from PubChem (CID 157437044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).