3-hydroxypropyl 4-(9-oxothioxanthen-10-ium-10-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)ethanol;2-(4-thianthren-5-ium-5-ylphenyl)sulfanylethanol

C103H87O9S10+5 — CID 160948744

About 3-hydroxypropyl 4-(9-oxothioxanthen-10-ium-10-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)ethanol;2-(4-thianthren-5-ium-5-ylphenyl)sulfanylethanol

3-hydroxypropyl 4-(9-oxothioxanthen-10-ium-10-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)ethanol;2-(4-thianthren-5-ium-5-ylphenyl)sulfanylethanol (PubChem CID 160948744) has the molecular formula C103H87O9S10+5 and a molecular weight of 1789.49 g/mol. Its IUPAC name is 3-hydroxypropyl 4-(9-oxothioxanthen-10-ium-10-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)ethanol;2-(4-thianthren-5-ium-5-ylphenyl)sulfanylethanol.

Molecular Properties

• Compound Name: 3-hydroxypropyl 4-(9-oxothioxanthen-10-ium-10-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)ethanol;2-(4-thianthren-5-ium-5-ylphenyl)sulfanylethanol
• PubChem CID: 160948744
• Molecular Formula: C103H87O9S10+5
• Molecular Weight: 1789.49 g/mol
• Exact Mass: 1787.35
• IUPAC Name: 3-hydroxypropyl 4-(9-oxothioxanthen-10-ium-10-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)ethanol;2-(4-thianthren-5-ium-5-ylphenyl)sulfanylethanol
• SMILES: O=C(OCCCO)c1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.OCCOc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.OCCSc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.OCCc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.OCCc1cccc([S+]2c3ccccc3Sc3ccccc32)c1
• InChI: InChI=1S/C23H19O4S.C20H17O2S2.C20H17OS3.2C20H17OS2/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;2*21-13-14-22-15-9-11-16(12-10-15)24-19-7-3-1-5-17(19)23-18-6-2-4-8-20(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;2*1-12,21H,13-14H2;1-11,14,21H,12-13H2;1-12,21H,13-14H2/q5*+1
• InChIKey: SVLWSBBLRFHNCZ-UHFFFAOYSA-N
• XLogP: 24.14
• TPSA: 153.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1789.49
LogP ≤ 5	24.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 4-(9-oxothioxanthen-10-ium-10-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)ethanol;2-(4-thianthren-5-ium-5-ylphenyl)sulfanylethanol?

The IUPAC name of 3-hydroxypropyl 4-(9-oxothioxanthen-10-ium-10-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)ethanol;2-(4-thianthren-5-ium-5-ylphenyl)sulfanylethanol (CID 160948744) is 3-hydroxypropyl 4-(9-oxothioxanthen-10-ium-10-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)ethanol;2-(4-thianthren-5-ium-5-ylphenyl)sulfanylethanol.

What is the SMILES notation for 3-hydroxypropyl 4-(9-oxothioxanthen-10-ium-10-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)ethanol;2-(4-thianthren-5-ium-5-ylphenyl)sulfanylethanol?

The canonical SMILES for 3-hydroxypropyl 4-(9-oxothioxanthen-10-ium-10-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)ethanol;2-(4-thianthren-5-ium-5-ylphenyl)sulfanylethanol is O=C(OCCCO)c1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.OCCOc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.OCCSc1ccc([S+]2c3ccccc3Sc3ccccc32)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-thianthren-5-ium-5-ylphenoxy)ethanol;2-(3-thianthren-5-ium-5-ylphenyl)ethanol;2-(4-thianthren-5-ium-5-ylphenyl)ethanol;2-(4-thianthren-5-ium-5-ylphenyl)sulfanylethanol?

The InChIKey is SVLWSBBLRFHNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19O4S.C20H17O2S2.C20H17OS3.2C20H17OS2/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;2*21-13-14-22-15-9-11-16(12-10-15)24-19-7-3-1-5-17(19)23-18-6-2-4-8-20(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;2*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-thianthren-5-ium-5-ylphenoxy)ethanol;2-(3-thianthren-5-ium-5-ylphenyl)ethanol;2-(4-thianthren-5-ium-5-ylphenyl)ethanol;2-(4-thianthren-5-ium-5-ylphenyl)sulfanylethanol?

3-hydroxypropyl 4-(9-oxothioxanthen-10-ium-10-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)ethanol;2-(4-thianthren-5-ium-5-ylphenyl)sulfanylethanol has a molecular weight of 1789.49 g/mol, XLogP of 24.14, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxypropyl 4-(9-oxothioxanthen-10-ium-10-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)ethanol;2-(4-thianthren-5-ium-5-ylphenyl)sulfanylethanol is sourced from PubChem (CID 160948744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).