2-(3-hydroxypropoxy)thioxanthen-9-one

C16H14O3S — CID 143903572

IUPAC2-(3-hydroxypropoxy)thioxanthen-9-one
SMILESO=c1c2ccccc2sc2ccc(OCCCO)cc12
InChIInChI=1S/C16H14O3S/c17-8-3-9-19-11-6-7-15-13(10-11)16(18)12-4-1-2-5-14(12)20-15/h1-2,4-7,10,17H,3,8-9H2
InChIKeyILYYZQCXFFMKJY-UHFFFAOYSA-N
MW286.35 g/mol
LogP3.18
Rot. Bonds4

About 2-(3-hydroxypropoxy)thioxanthen-9-one

2-(3-hydroxypropoxy)thioxanthen-9-one (PubChem CID 143903572) has the molecular formula C16H14O3S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-(3-hydroxypropoxy)thioxanthen-9-one.

Molecular Properties

Compound Name2-(3-hydroxypropoxy)thioxanthen-9-one
PubChem CID143903572
Molecular FormulaC16H14O3S
Molecular Weight286.35 g/mol
Exact Mass286.07
IUPAC Name2-(3-hydroxypropoxy)thioxanthen-9-one
SMILESO=c1c2ccccc2sc2ccc(OCCCO)cc12
InChIInChI=1S/C16H14O3S/c17-8-3-9-19-11-6-7-15-13(10-11)16(18)12-4-1-2-5-14(12)20-15/h1-2,4-7,10,17H,3,8-9H2
InChIKeyILYYZQCXFFMKJY-UHFFFAOYSA-N
XLogP3.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropoxy)thioxanthen-9-one?
The IUPAC name of 2-(3-hydroxypropoxy)thioxanthen-9-one (CID 143903572) is 2-(3-hydroxypropoxy)thioxanthen-9-one.
What is the SMILES notation for 2-(3-hydroxypropoxy)thioxanthen-9-one?
The canonical SMILES for 2-(3-hydroxypropoxy)thioxanthen-9-one is O=c1c2ccccc2sc2ccc(OCCCO)cc12.
What is the InChIKey of 2-(3-hydroxypropoxy)thioxanthen-9-one?
The InChIKey is ILYYZQCXFFMKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3S/c17-8-3-9-19-11-6-7-15-13(10-11)16(18)12-4-1-2-5-14(12)20-15/h1-2,4-7,10,17H,3,8-9H2.
What are the key properties of 2-(3-hydroxypropoxy)thioxanthen-9-one?
2-(3-hydroxypropoxy)thioxanthen-9-one has a molecular weight of 286.35 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropoxy)thioxanthen-9-one is sourced from PubChem (CID 143903572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).