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-phenylthioxanthen-10-ium-9-one

C107H86O5S6+6 — CID 157377158

IUPAC1-(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-phenylthioxanthen-10-ium-9-one
SMILESCC(C)(C)c1ccc(-[s+]2ccc3ccccc32)cc1.COc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.Cc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.O=c1c2ccccc2[s+](-c2ccccc2)c2ccccc12.c1ccc(-[s+]2ccc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C19H15O2S.C19H15OS.C19H13OS.C18H13OS.C18H19S.C14H11S/c1-20-14-10-12-15(13-11-14)22-18-8-4-2-6-16(18)21-17-7-3-5-9-19(17)22;1-14-10-12-15(13-11-14)21-18-8-4-2-6-16(18)20-17-7-3-5-9-19(17)21;20-19-15-10-4-6-12-17(15)21(14-8-2-1-3-9-14)18-13-7-5-11-16(18)19;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-18(2,3)15-8-10-16(11-9-15)19-13-12-14-6-4-5-7-17(14)19;1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h2-13H,1H3;2-13H,1H3;1-13H;1-13H;4-13H,1-3H3;1-11H/q6*+1
InChIKeyBKLKQIXCUBJAKQ-UHFFFAOYSA-N
MW1644.26 g/mol
LogP30.53
Rot. Bonds7

About 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-phenylthioxanthen-10-ium-9-one

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-phenylthioxanthen-10-ium-9-one (PubChem CID 157377158) has the molecular formula C107H86O5S6+6 and a molecular weight of 1644.26 g/mol. Its IUPAC name is 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-phenylthioxanthen-10-ium-9-one.

Molecular Properties

Compound Name1-(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-phenylthioxanthen-10-ium-9-one
PubChem CID157377158
Molecular FormulaC107H86O5S6+6
Molecular Weight1644.26 g/mol
Exact Mass1642.48
IUPAC Name1-(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-phenylthioxanthen-10-ium-9-one
SMILESCC(C)(C)c1ccc(-[s+]2ccc3ccccc32)cc1.COc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.Cc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.O=c1c2ccccc2[s+](-c2ccccc2)c2ccccc12.c1ccc(-[s+]2ccc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C19H15O2S.C19H15OS.C19H13OS.C18H13OS.C18H19S.C14H11S/c1-20-14-10-12-15(13-11-14)22-18-8-4-2-6-16(18)21-17-7-3-5-9-19(17)22;1-14-10-12-15(13-11-14)21-18-8-4-2-6-16(18)20-17-7-3-5-9-19(17)21;20-19-15-10-4-6-12-17(15)21(14-8-2-1-3-9-14)18-13-7-5-11-16(18)19;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-18(2,3)15-8-10-16(11-9-15)19-13-12-14-6-4-5-7-17(14)19;1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h2-13H,1H3;2-13H,1H3;1-13H;1-13H;4-13H,1-3H3;1-11H/q6*+1
InChIKeyBKLKQIXCUBJAKQ-UHFFFAOYSA-N
XLogP30.53
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001644.26
LogP ≤ 530.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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-phenylthioxanthen-10-ium-9-one with MolForge

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Related Compounds

1-(4-Tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 157165917
1-(4-Tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 158055082
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
1-(4-Tert-butylphenyl)-1-benzothiophen-1-ium;ethane;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;1-phenyl-1-benzothiophen-1-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 158644253
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;ethane;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;1-phenyl-2,3-dihydro-1-benzothiophen-1-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 159319915
1-(4-Tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 159555950
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
Bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;dimethyl(phenyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;trimethylsulfanium
CID 160138149
1-(4-Tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 160520433

Frequently Asked Questions

What is the IUPAC name of 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-phenylthioxanthen-10-ium-9-one?
The IUPAC name of 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-phenylthioxanthen-10-ium-9-one (CID 157377158) is 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-phenylthioxanthen-10-ium-9-one.
What is the SMILES notation for 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-phenylthioxanthen-10-ium-9-one?
The canonical SMILES for 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-phenylthioxanthen-10-ium-9-one is CC(C)(C)c1ccc(-[s+]2ccc3ccccc32)cc1.COc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.Cc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.O=c1c2ccccc2[s+](-c2ccccc2)c2ccccc12.c1ccc(-[s+]2ccc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 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-phenylthioxanthen-10-ium-9-one?
The InChIKey is BKLKQIXCUBJAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15O2S.C19H15OS.C19H13OS.C18H13OS.C18H19S.C14H11S/c1-20-14-10-12-15(13-11-14)22-18-8-4-2-6-16(18)21-17-7-3-5-9-19(17)22;1-14-10-12-15(13-11-14)21-18-8-4-2-6-16(18)20-17-7-3-5-9-19(17)21;20-19-15-10-4-6-12-17(15)21(14-8-2-1-3-9-14)18-13-7-5-11-16(18)19;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-18(2,3)15-8-10-16(11-9-15)19-13-12-14-6-4-5-7-17(14)19;1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h2-13H,1H3;2-13H,1H3;1-13H;1-13H;4-13H,1-3H3;1-11H/q6*+1.
What are the key properties of 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-phenylthioxanthen-10-ium-9-one?
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-phenylthioxanthen-10-ium-9-one has a molecular weight of 1644.26 g/mol, XLogP of 30.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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-phenylthioxanthen-10-ium-9-one is sourced from PubChem (CID 157377158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).