2,4-bis(2-hydroxyethyl)thioxanthen-9-one

C17H16O3S — CID 67358196

IUPAC2,4-bis(2-hydroxyethyl)thioxanthen-9-one
SMILESO=c1c2ccccc2sc2c(CCO)cc(CCO)cc12
InChIInChI=1S/C17H16O3S/c18-7-5-11-9-12(6-8-19)17-14(10-11)16(20)13-3-1-2-4-15(13)21-17/h1-4,9-10,18-19H,5-8H2
InChIKeyYPPMMGCGUBXYMW-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.48
Rot. Bonds4

About 2,4-bis(2-hydroxyethyl)thioxanthen-9-one

2,4-bis(2-hydroxyethyl)thioxanthen-9-one (PubChem CID 67358196) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2,4-bis(2-hydroxyethyl)thioxanthen-9-one.

Molecular Properties

Compound Name2,4-bis(2-hydroxyethyl)thioxanthen-9-one
PubChem CID67358196
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name2,4-bis(2-hydroxyethyl)thioxanthen-9-one
SMILESO=c1c2ccccc2sc2c(CCO)cc(CCO)cc12
InChIInChI=1S/C17H16O3S/c18-7-5-11-9-12(6-8-19)17-14(10-11)16(20)13-3-1-2-4-15(13)21-17/h1-4,9-10,18-19H,5-8H2
InChIKeyYPPMMGCGUBXYMW-UHFFFAOYSA-N
XLogP2.48
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2-hydroxyethyl)thioxanthen-9-one?
The IUPAC name of 2,4-bis(2-hydroxyethyl)thioxanthen-9-one (CID 67358196) is 2,4-bis(2-hydroxyethyl)thioxanthen-9-one.
What is the SMILES notation for 2,4-bis(2-hydroxyethyl)thioxanthen-9-one?
The canonical SMILES for 2,4-bis(2-hydroxyethyl)thioxanthen-9-one is O=c1c2ccccc2sc2c(CCO)cc(CCO)cc12.
What is the InChIKey of 2,4-bis(2-hydroxyethyl)thioxanthen-9-one?
The InChIKey is YPPMMGCGUBXYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c18-7-5-11-9-12(6-8-19)17-14(10-11)16(20)13-3-1-2-4-15(13)21-17/h1-4,9-10,18-19H,5-8H2.
What are the key properties of 2,4-bis(2-hydroxyethyl)thioxanthen-9-one?
2,4-bis(2-hydroxyethyl)thioxanthen-9-one has a molecular weight of 300.38 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2-hydroxyethyl)thioxanthen-9-one is sourced from PubChem (CID 67358196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).