9-[3-[3-(9-hydroxythioxanthen-9-yl)prop-2-ynoxy]prop-1-ynyl]thioxanthen-9-ol

C32H22O3S2 — CID 139556064

IUPAC9-[3-[3-(9-hydroxythioxanthen-9-yl)prop-2-ynoxy]prop-1-ynyl]thioxanthen-9-ol
SMILESOC1(C#CCOCC#CC2(O)c3ccccc3Sc3ccccc32)c2ccccc2Sc2ccccc21
InChIInChI=1S/C32H22O3S2/c33-31(23-11-1-5-15-27(23)36-28-16-6-2-12-24(28)31)19-9-21-35-22-10-20-32(34)25-13-3-7-17-29(25)37-30-18-8-4-14-26(30)32/h1-8,11-18,33-34H,21-22H2
InChIKeyQFGMLSHEUQMIKN-UHFFFAOYSA-N
MW518.66 g/mol
LogP5.81
Rot. Bonds2

About 9-[3-[3-(9-hydroxythioxanthen-9-yl)prop-2-ynoxy]prop-1-ynyl]thioxanthen-9-ol

9-[3-[3-(9-hydroxythioxanthen-9-yl)prop-2-ynoxy]prop-1-ynyl]thioxanthen-9-ol (PubChem CID 139556064) has the molecular formula C32H22O3S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is 9-[3-[3-(9-hydroxythioxanthen-9-yl)prop-2-ynoxy]prop-1-ynyl]thioxanthen-9-ol.

Molecular Properties

Compound Name9-[3-[3-(9-hydroxythioxanthen-9-yl)prop-2-ynoxy]prop-1-ynyl]thioxanthen-9-ol
PubChem CID139556064
Molecular FormulaC32H22O3S2
Molecular Weight518.66 g/mol
Exact Mass518.10
IUPAC Name9-[3-[3-(9-hydroxythioxanthen-9-yl)prop-2-ynoxy]prop-1-ynyl]thioxanthen-9-ol
SMILESOC1(C#CCOCC#CC2(O)c3ccccc3Sc3ccccc32)c2ccccc2Sc2ccccc21
InChIInChI=1S/C32H22O3S2/c33-31(23-11-1-5-15-27(23)36-28-16-6-2-12-24(28)31)19-9-21-35-22-10-20-32(34)25-13-3-7-17-29(25)37-30-18-8-4-14-26(30)32/h1-8,11-18,33-34H,21-22H2
InChIKeyQFGMLSHEUQMIKN-UHFFFAOYSA-N
XLogP5.81
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[3-(9-hydroxythioxanthen-9-yl)prop-2-ynoxy]prop-1-ynyl]thioxanthen-9-ol?
The IUPAC name of 9-[3-[3-(9-hydroxythioxanthen-9-yl)prop-2-ynoxy]prop-1-ynyl]thioxanthen-9-ol (CID 139556064) is 9-[3-[3-(9-hydroxythioxanthen-9-yl)prop-2-ynoxy]prop-1-ynyl]thioxanthen-9-ol.
What is the SMILES notation for 9-[3-[3-(9-hydroxythioxanthen-9-yl)prop-2-ynoxy]prop-1-ynyl]thioxanthen-9-ol?
The canonical SMILES for 9-[3-[3-(9-hydroxythioxanthen-9-yl)prop-2-ynoxy]prop-1-ynyl]thioxanthen-9-ol is OC1(C#CCOCC#CC2(O)c3ccccc3Sc3ccccc32)c2ccccc2Sc2ccccc21.
What is the InChIKey of 9-[3-[3-(9-hydroxythioxanthen-9-yl)prop-2-ynoxy]prop-1-ynyl]thioxanthen-9-ol?
The InChIKey is QFGMLSHEUQMIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22O3S2/c33-31(23-11-1-5-15-27(23)36-28-16-6-2-12-24(28)31)19-9-21-35-22-10-20-32(34)25-13-3-7-17-29(25)37-30-18-8-4-14-26(30)32/h1-8,11-18,33-34H,21-22H2.
What are the key properties of 9-[3-[3-(9-hydroxythioxanthen-9-yl)prop-2-ynoxy]prop-1-ynyl]thioxanthen-9-ol?
9-[3-[3-(9-hydroxythioxanthen-9-yl)prop-2-ynoxy]prop-1-ynyl]thioxanthen-9-ol has a molecular weight of 518.66 g/mol, XLogP of 5.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[3-(9-hydroxythioxanthen-9-yl)prop-2-ynoxy]prop-1-ynyl]thioxanthen-9-ol is sourced from PubChem (CID 139556064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).