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

C103H87O12S9+5 — CID 159367963

IUPAC3-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
SMILESO=C(OCCCO)c1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.O=S(=O)(CCO)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.OCCSc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.OCCc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.OCCc1cccc([S+]2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C23H19O4S.C20H17O4S2.C20H17O2S2.2C20H17OS2/c24-14-5-15-27-23(26)16-10-12-17(13-11-16)28-20-8-3-1-6-18(20)22(25)19-7-2-4-9-21(19)28;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;21-13-14-23-15-9-11-16(12-10-15)24-19-7-3-1-5-17(19)22-18-6-2-4-8-20(18)24;21-13-12-15-6-5-7-16(14-15)23-19-10-3-1-8-17(19)22-18-9-2-4-11-20(18)23;21-14-13-15-9-11-16(12-10-15)23-19-7-3-1-5-17(19)22-18-6-2-4-8-20(18)23/h1-4,6-13,24H,5,14-15H2;1-12,21H,13-14H2;1-12,21H,13-14H2;1-11,14,21H,12-13H2;1-12,21H,13-14H2/q5*+1
InChIKeyLJJHPEVOTQTOAH-UHFFFAOYSA-N
MW1805.42 g/mol
LogP22.82
Rot. Bonds19

About 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

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 (PubChem CID 159367963) has the molecular formula C103H87O12S9+5 and a molecular weight of 1805.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID159367963
Molecular FormulaC103H87O12S9+5
Molecular Weight1805.42 g/mol
Exact Mass1803.37
IUPAC Name3-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
SMILESO=C(OCCCO)c1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.O=S(=O)(CCO)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.OCCSc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.OCCc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.OCCc1cccc([S+]2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C23H19O4S.C20H17O4S2.C20H17O2S2.2C20H17OS2/c24-14-5-15-27-23(26)16-10-12-17(13-11-16)28-20-8-3-1-6-18(20)22(25)19-7-2-4-9-21(19)28;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;21-13-14-23-15-9-11-16(12-10-15)24-19-7-3-1-5-17(19)22-18-6-2-4-8-20(18)24;21-13-12-15-6-5-7-16(14-15)23-19-10-3-1-8-17(19)22-18-9-2-4-11-20(18)23;21-14-13-15-9-11-16(12-10-15)23-19-7-3-1-5-17(19)22-18-6-2-4-8-20(18)23/h1-4,6-13,24H,5,14-15H2;1-12,21H,13-14H2;1-12,21H,13-14H2;1-11,14,21H,12-13H2;1-12,21H,13-14H2/q5*+1
InChIKeyLJJHPEVOTQTOAH-UHFFFAOYSA-N
XLogP22.82
TPSA197.12 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001805.42
LogP ≤ 522.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 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

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
5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenyl-9H-thioxanthen-10-ium;10-phenylthioxanthen-10-ium-9-one
CID 157209389
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
1-(4-Tert-butylphenyl)-1-benzothiophen-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium
CID 157986267
(4-acetyloxyphenyl)-diphenylsulfanium;diphenyl-(4-propanoyloxyphenyl)sulfanium;diphenyl-[4-[(E)-prop-1-enoxy]phenyl]sulfanium;diphenyl-(4-prop-2-enoxyphenyl)sulfanium;diphenyl-(4-propoxyphenyl)sulfanium;(4-ethenoxyphenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;naphthalen-1-yl(diphenyl)sulfanium;naphthalen-2-yl(diphenyl)sulfanium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one
CID 158001294
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
2-[4-(10,10-Dioxothianthren-5-ium-5-yl)phenyl]ethanol;10-(4-ethoxyphenyl)thianthren-10-ium 5,5-dioxide;10-(4-methylphenyl)thianthren-10-ium 5,5-dioxide;10-naphthalen-2-ylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5,5-dioxide;propanoate;diacetate;benzoate;hydroxide
CID 158111786
Dimethyl-(9-oxothioxanthen-2-yl)sulfanium;dimethyl-(9-oxoxanthen-2-yl)sulfanium;(9-oxothioxanthen-2-yl)-diphenylsulfanium;(9-oxothioxanthen-4-yl)-diphenylsulfanium;(9-oxoxanthen-2-yl)-diphenylsulfanium;(9-oxoxanthen-4-yl)-diphenylsulfanium
CID 159408521
5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenylthianthren-10-ium 5,5-dioxide;bis(10-phenyl-9H-thioxanthen-10-ium);10-phenylthioxanthen-10-ium-9-one
CID 160011414
[4-[2-(9-Oxothioxanthene-3-carbonyl)oxyethoxy]phenyl]-triphenylboranuide;[4-[2-(9-oxothioxanthene-3-carbonyl)oxyethyl]phenyl]-triphenylboranuide;[4-[2-[(9-oxothioxanthen-2-yl)methoxy]ethoxy]phenyl]-triphenylboranuide;[4-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]phenyl]-triphenylboranuide;4-(9-oxothioxanthen-2-yl)sulfanylbutyl-triphenylboranuide;[4-[2-(9-oxothioxanthen-2-yl)sulfanylethyl]phenyl]-triphenylboranuide
CID 160141749
Benzenesulfonylbenzene;1,3-bis(benzenesulfonyl)benzene;1,4-bis(benzenesulfonyl)benzene;9,9-dimethylthioxanthene 10,10-dioxide;10,10-dioxothioxanthen-9-one;ethane;methane;phenoxathiine 10,10-dioxide;thianthrene 5,5,10,10-tetraoxide
CID 160336196

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(OCCCO)c1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.O=S(=O)(CCO)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.OCCSc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.OCCc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.OCCc1cccc([S+]2c3ccccc3Sc3ccccc32)c1.
What is the InChIKey of 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?
The InChIKey is LJJHPEVOTQTOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19O4S.C20H17O4S2.C20H17O2S2.2C20H17OS2/c24-14-5-15-27-23(26)16-10-12-17(13-11-16)28-20-8-3-1-6-18(20)22(25)19-7-2-4-9-21(19)28;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;21-13-14-23-15-9-11-16(12-10-15)24-19-7-3-1-5-17(19)22-18-6-2-4-8-20(18)24;21-13-12-15-6-5-7-16(14-15)23-19-10-3-1-8-17(19)22-18-9-2-4-11-20(18)23;21-14-13-15-9-11-16(12-10-15)23-19-7-3-1-5-17(19)22-18-6-2-4-8-20(18)23/h1-4,6-13,24H,5,14-15H2;1-12,21H,13-14H2;1-12,21H,13-14H2;1-11,14,21H,12-13H2;1-12,21H,13-14H2/q5*+1.
What are the key properties of 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?
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 has a molecular weight of 1805.42 g/mol, XLogP of 22.82, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159367963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).