4-[2-(2-hydroxyethyl)thianthren-5-ium-5-yl]-2,6-dimethylphenol;3-hydroxypropyl 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;2-(4-thianthren-5-ium-5-ylphenyl)sulfonylethanol

C64H57O10S7+3 — CID 157469768

IUPAC4-[2-(2-hydroxyethyl)thianthren-5-ium-5-yl]-2,6-dimethylphenol;3-hydroxypropyl 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;2-(4-thianthren-5-ium-5-ylphenyl)sulfonylethanol
SMILESCc1cc([S+]2c3ccccc3Sc3cc(CCO)ccc32)cc(C)c1O.O=C(OCCCO)c1ccc([S+]2c3ccccc3S(=O)(=O)c3ccccc32)cc1.O=S(=O)(CCO)c1ccc([S+]2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C22H19O5S2.C22H20O2S2.C20H17O3S3/c23-14-5-15-27-22(24)16-10-12-17(13-11-16)28-18-6-1-3-8-20(18)29(25,26)21-9-4-2-7-19(21)28;1-14-11-17(12-15(2)22(14)24)26-20-6-4-3-5-18(20)25-19-13-16(9-10-23)7-8-21(19)26;21-13-14-26(22,23)16-11-9-15(10-12-16)25-19-7-3-1-5-17(19)24-18-6-2-4-8-20(18)25/h1-4,6-13,23H,5,14-15H2;3-8,11-13,23H,9-10H2,1-2H3;1-12,21H,13-14H2/q+1;;+1/p+1
InChIKeyBUWXFOMAOFPMAO-UHFFFAOYSA-O
MW1210.62 g/mol
LogP12.58
Rot. Bonds12

About 4-[2-(2-hydroxyethyl)thianthren-5-ium-5-yl]-2,6-dimethylphenol;3-hydroxypropyl 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;2-(4-thianthren-5-ium-5-ylphenyl)sulfonylethanol

4-[2-(2-hydroxyethyl)thianthren-5-ium-5-yl]-2,6-dimethylphenol;3-hydroxypropyl 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;2-(4-thianthren-5-ium-5-ylphenyl)sulfonylethanol (PubChem CID 157469768) has the molecular formula C64H57O10S7+3 and a molecular weight of 1210.62 g/mol. Its IUPAC name is 4-[2-(2-hydroxyethyl)thianthren-5-ium-5-yl]-2,6-dimethylphenol;3-hydroxypropyl 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;2-(4-thianthren-5-ium-5-ylphenyl)sulfonylethanol.

Molecular Properties

Compound Name4-[2-(2-hydroxyethyl)thianthren-5-ium-5-yl]-2,6-dimethylphenol;3-hydroxypropyl 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;2-(4-thianthren-5-ium-5-ylphenyl)sulfonylethanol
PubChem CID157469768
Molecular FormulaC64H57O10S7+3
Molecular Weight1210.62 g/mol
Exact Mass1209.20
IUPAC Name4-[2-(2-hydroxyethyl)thianthren-5-ium-5-yl]-2,6-dimethylphenol;3-hydroxypropyl 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;2-(4-thianthren-5-ium-5-ylphenyl)sulfonylethanol
SMILESCc1cc([S+]2c3ccccc3Sc3cc(CCO)ccc32)cc(C)c1O.O=C(OCCCO)c1ccc([S+]2c3ccccc3S(=O)(=O)c3ccccc32)cc1.O=S(=O)(CCO)c1ccc([S+]2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C22H19O5S2.C22H20O2S2.C20H17O3S3/c23-14-5-15-27-22(24)16-10-12-17(13-11-16)28-18-6-1-3-8-20(18)29(25,26)21-9-4-2-7-19(21)28;1-14-11-17(12-15(2)22(14)24)26-20-6-4-3-5-18(20)25-19-13-16(9-10-23)7-8-21(19)26;21-13-14-26(22,23)16-11-9-15(10-12-16)25-19-7-3-1-5-17(19)24-18-6-2-4-8-20(18)25/h1-4,6-13,23H,5,14-15H2;3-8,11-13,23H,9-10H2,1-2H3;1-12,21H,13-14H2/q+1;;+1/p+1
InChIKeyBUWXFOMAOFPMAO-UHFFFAOYSA-O
XLogP12.58
TPSA175.50 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001210.62
LogP ≤ 512.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[2-(2-hydroxyethyl)thianthren-5-ium-5-yl]-2,6-dimethylphenol;3-hydroxypropyl 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;2-(4-thianthren-5-ium-5-ylphenyl)sulfonylethanol with MolForge

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Related Compounds

3,5-Dimethylbenzenesulfonate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;4-[2-(2-hydroxyethyl)thianthren-5-ium-5-yl]-2,6-dimethylphenol;3-hydroxypropyl 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,4,5-pentafluoro-6-methylbenzene;3-(4-thianthren-5-ium-5-ylphenyl)sulfanylpropan-1-ol;2-(4-thianthren-5-ium-5-ylphenyl)sulfonylethanol
CID 157929111
10-[4-[3-[4-(10,10-Dioxothianthren-5-ium-5-yl)phenoxy]propoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]sulfonylpropylsulfonyl]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-(2-hydroxyethyl)phenyl]thioxanthen-10-ium-9-one;10-[4-(3-hydroxypropoxy)phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2,4,6-tri(propan-2-yl)benzenesulfonate
CID 158008554
3-Hydroxypropyl 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;2-(4-thianthren-5-ium-5-ylphenoxy)ethanol;2-(3-thianthren-5-ium-5-ylphenyl)ethanol;2-(4-thianthren-5-ium-5-ylphenyl)sulfanylethanol;2-(4-thianthren-5-ium-5-ylphenyl)sulfonylethanol
CID 158048742
3-Hydroxypropyl 4-(9-oxothioxanthen-10-ium-10-yl)benzoate;2-(4-phenoxathiin-10-ium-10-ylphenyl)sulfanylethanol;2-(4-phenoxathiin-10-ium-10-ylphenyl)sulfonylethanol;2-(3-thianthren-5-ium-5-ylphenyl)ethanol;2-(4-thianthren-5-ium-5-ylphenyl)ethanol
CID 159367963
4-[2-(2-Hydroxyethyl)thianthren-5-ium-5-yl]-2,6-dimethylphenol;3-hydroxypropyl 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;2-(4-thianthren-5-ium-5-ylphenoxy)ethanol;2-(4-thianthren-5-ium-5-ylphenyl)sulfanylethanol;2-(4-thianthren-5-ium-5-ylphenyl)sulfonylethanol
CID 161990910

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-hydroxyethyl)thianthren-5-ium-5-yl]-2,6-dimethylphenol;3-hydroxypropyl 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;2-(4-thianthren-5-ium-5-ylphenyl)sulfonylethanol?
The IUPAC name of 4-[2-(2-hydroxyethyl)thianthren-5-ium-5-yl]-2,6-dimethylphenol;3-hydroxypropyl 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;2-(4-thianthren-5-ium-5-ylphenyl)sulfonylethanol (CID 157469768) is 4-[2-(2-hydroxyethyl)thianthren-5-ium-5-yl]-2,6-dimethylphenol;3-hydroxypropyl 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;2-(4-thianthren-5-ium-5-ylphenyl)sulfonylethanol.
What is the SMILES notation for 4-[2-(2-hydroxyethyl)thianthren-5-ium-5-yl]-2,6-dimethylphenol;3-hydroxypropyl 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;2-(4-thianthren-5-ium-5-ylphenyl)sulfonylethanol?
The canonical SMILES for 4-[2-(2-hydroxyethyl)thianthren-5-ium-5-yl]-2,6-dimethylphenol;3-hydroxypropyl 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;2-(4-thianthren-5-ium-5-ylphenyl)sulfonylethanol is Cc1cc([S+]2c3ccccc3Sc3cc(CCO)ccc32)cc(C)c1O.O=C(OCCCO)c1ccc([S+]2c3ccccc3S(=O)(=O)c3ccccc32)cc1.O=S(=O)(CCO)c1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of 4-[2-(2-hydroxyethyl)thianthren-5-ium-5-yl]-2,6-dimethylphenol;3-hydroxypropyl 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;2-(4-thianthren-5-ium-5-ylphenyl)sulfonylethanol?
The InChIKey is BUWXFOMAOFPMAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19O5S2.C22H20O2S2.C20H17O3S3/c23-14-5-15-27-22(24)16-10-12-17(13-11-16)28-18-6-1-3-8-20(18)29(25,26)21-9-4-2-7-19(21)28;1-14-11-17(12-15(2)22(14)24)26-20-6-4-3-5-18(20)25-19-13-16(9-10-23)7-8-21(19)26;21-13-14-26(22,23)16-11-9-15(10-12-16)25-19-7-3-1-5-17(19)24-18-6-2-4-8-20(18)25/h1-4,6-13,23H,5,14-15H2;3-8,11-13,23H,9-10H2,1-2H3;1-12,21H,13-14H2/q+1;;+1/p+1.
What are the key properties of 4-[2-(2-hydroxyethyl)thianthren-5-ium-5-yl]-2,6-dimethylphenol;3-hydroxypropyl 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;2-(4-thianthren-5-ium-5-ylphenyl)sulfonylethanol?
4-[2-(2-hydroxyethyl)thianthren-5-ium-5-yl]-2,6-dimethylphenol;3-hydroxypropyl 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;2-(4-thianthren-5-ium-5-ylphenyl)sulfonylethanol has a molecular weight of 1210.62 g/mol, XLogP of 12.58, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-hydroxyethyl)thianthren-5-ium-5-yl]-2,6-dimethylphenol;3-hydroxypropyl 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;2-(4-thianthren-5-ium-5-ylphenyl)sulfonylethanol is sourced from PubChem (CID 157469768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).