3,6-dihydroxy-2-[2-(9-oxo-10H-anthracen-2-yl)propyl]thioxanthen-9-one

C30H22O4S — CID 123171302

IUPAC3,6-dihydroxy-2-[2-(9-oxo-10H-anthracen-2-yl)propyl]thioxanthen-9-one
SMILESCC(Cc1cc2c(=O)c3ccc(O)cc3sc2cc1O)c1ccc2c(c1)C(=O)c1ccccc1C2
InChIInChI=1S/C30H22O4S/c1-16(17-6-7-19-11-18-4-2-3-5-22(18)29(33)24(19)12-17)10-20-13-25-28(15-26(20)32)35-27-14-21(31)8-9-23(27)30(25)34/h2-9,12-16,31-32H,10-11H2,1H3
InChIKeyRRANOAIMKUKJHG-UHFFFAOYSA-N
MW478.57 g/mol
LogP6.31
Rot. Bonds3

About 3,6-dihydroxy-2-[2-(9-oxo-10H-anthracen-2-yl)propyl]thioxanthen-9-one

3,6-dihydroxy-2-[2-(9-oxo-10H-anthracen-2-yl)propyl]thioxanthen-9-one (PubChem CID 123171302) has the molecular formula C30H22O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 3,6-dihydroxy-2-[2-(9-oxo-10H-anthracen-2-yl)propyl]thioxanthen-9-one.

Molecular Properties

Compound Name3,6-dihydroxy-2-[2-(9-oxo-10H-anthracen-2-yl)propyl]thioxanthen-9-one
PubChem CID123171302
Molecular FormulaC30H22O4S
Molecular Weight478.57 g/mol
Exact Mass478.12
IUPAC Name3,6-dihydroxy-2-[2-(9-oxo-10H-anthracen-2-yl)propyl]thioxanthen-9-one
SMILESCC(Cc1cc2c(=O)c3ccc(O)cc3sc2cc1O)c1ccc2c(c1)C(=O)c1ccccc1C2
InChIInChI=1S/C30H22O4S/c1-16(17-6-7-19-11-18-4-2-3-5-22(18)29(33)24(19)12-17)10-20-13-25-28(15-26(20)32)35-27-14-21(31)8-9-23(27)30(25)34/h2-9,12-16,31-32H,10-11H2,1H3
InChIKeyRRANOAIMKUKJHG-UHFFFAOYSA-N
XLogP6.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,6-dihydroxy-2-[2-(9-oxo-10H-anthracen-2-yl)propyl]thioxanthen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,6-dihydroxy-2-[2-(9-oxo-10H-anthracen-2-yl)propyl]thioxanthen-9-one?
The IUPAC name of 3,6-dihydroxy-2-[2-(9-oxo-10H-anthracen-2-yl)propyl]thioxanthen-9-one (CID 123171302) is 3,6-dihydroxy-2-[2-(9-oxo-10H-anthracen-2-yl)propyl]thioxanthen-9-one.
What is the SMILES notation for 3,6-dihydroxy-2-[2-(9-oxo-10H-anthracen-2-yl)propyl]thioxanthen-9-one?
The canonical SMILES for 3,6-dihydroxy-2-[2-(9-oxo-10H-anthracen-2-yl)propyl]thioxanthen-9-one is CC(Cc1cc2c(=O)c3ccc(O)cc3sc2cc1O)c1ccc2c(c1)C(=O)c1ccccc1C2.
What is the InChIKey of 3,6-dihydroxy-2-[2-(9-oxo-10H-anthracen-2-yl)propyl]thioxanthen-9-one?
The InChIKey is RRANOAIMKUKJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22O4S/c1-16(17-6-7-19-11-18-4-2-3-5-22(18)29(33)24(19)12-17)10-20-13-25-28(15-26(20)32)35-27-14-21(31)8-9-23(27)30(25)34/h2-9,12-16,31-32H,10-11H2,1H3.
What are the key properties of 3,6-dihydroxy-2-[2-(9-oxo-10H-anthracen-2-yl)propyl]thioxanthen-9-one?
3,6-dihydroxy-2-[2-(9-oxo-10H-anthracen-2-yl)propyl]thioxanthen-9-one has a molecular weight of 478.57 g/mol, XLogP of 6.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydroxy-2-[2-(9-oxo-10H-anthracen-2-yl)propyl]thioxanthen-9-one is sourced from PubChem (CID 123171302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).