1,3,8-trihydroxy-5-sulfanylxanthen-9-one

C13H8O5S — CID 141458514

IUPAC1,3,8-trihydroxy-5-sulfanylxanthen-9-one
SMILESO=c1c2c(O)cc(O)cc2oc2c(S)ccc(O)c12
InChIInChI=1S/C13H8O5S/c14-5-3-7(16)10-8(4-5)18-13-9(19)2-1-6(15)11(13)12(10)17/h1-4,14-16,19H
InChIKeyZZYWZOMOPFYDFP-UHFFFAOYSA-N
MW276.27 g/mol
LogP2.35
Rot. Bonds

About 1,3,8-trihydroxy-5-sulfanylxanthen-9-one

1,3,8-trihydroxy-5-sulfanylxanthen-9-one (PubChem CID 141458514) has the molecular formula C13H8O5S and a molecular weight of 276.27 g/mol. Its IUPAC name is 1,3,8-trihydroxy-5-sulfanylxanthen-9-one.

Molecular Properties

Compound Name1,3,8-trihydroxy-5-sulfanylxanthen-9-one
PubChem CID141458514
Molecular FormulaC13H8O5S
Molecular Weight276.27 g/mol
Exact Mass276.01
IUPAC Name1,3,8-trihydroxy-5-sulfanylxanthen-9-one
SMILESO=c1c2c(O)cc(O)cc2oc2c(S)ccc(O)c12
InChIInChI=1S/C13H8O5S/c14-5-3-7(16)10-8(4-5)18-13-9(19)2-1-6(15)11(13)12(10)17/h1-4,14-16,19H
InChIKeyZZYWZOMOPFYDFP-UHFFFAOYSA-N
XLogP2.35
TPSA90.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1,3,8-trihydroxy-5-sulfanylxanthen-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

Related Compounds

1,3-dihydroxyxanthen-9-one
CID 5488193
3,5,7-trihydroxy-2-phenylchromen-4-one
CID 162642124
6,8-dihydroxy-2,3-dihydro-1H-cyclopenta[b]chromen-9-one
CID 175943536
3,4,6,8-tetrahydroxy-1-(4-methyl-5-oxo-2H-furan-2-yl)xanthen-9-one
CID 52918125
actinium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 20670067
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;neodymium
CID 175525833
cobalt;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 174557156
1,3,6,8-tetrahydroxy-2-(2-hydroxynaphthalen-1-yl)xanthen-9-one
CID 54576745
bis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate
CID 53494945
sodium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;chloride
CID 175300152
7,9-dihydroxy-2,2-diphenyl-[1,3]dioxolo[4,5-c]xanthen-6-one
CID 23628950
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;zinc
CID 175939811

Frequently Asked Questions

What is the IUPAC name of 1,3,8-trihydroxy-5-sulfanylxanthen-9-one?
The IUPAC name of 1,3,8-trihydroxy-5-sulfanylxanthen-9-one (CID 141458514) is 1,3,8-trihydroxy-5-sulfanylxanthen-9-one.
What is the SMILES notation for 1,3,8-trihydroxy-5-sulfanylxanthen-9-one?
The canonical SMILES for 1,3,8-trihydroxy-5-sulfanylxanthen-9-one is O=c1c2c(O)cc(O)cc2oc2c(S)ccc(O)c12.
What is the InChIKey of 1,3,8-trihydroxy-5-sulfanylxanthen-9-one?
The InChIKey is ZZYWZOMOPFYDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O5S/c14-5-3-7(16)10-8(4-5)18-13-9(19)2-1-6(15)11(13)12(10)17/h1-4,14-16,19H.
What are the key properties of 1,3,8-trihydroxy-5-sulfanylxanthen-9-one?
1,3,8-trihydroxy-5-sulfanylxanthen-9-one has a molecular weight of 276.27 g/mol, XLogP of 2.35, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,8-trihydroxy-5-sulfanylxanthen-9-one is sourced from PubChem (CID 141458514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).