sodium 1-chloro-9-oxothioxanthen-4-olate

C13H6ClNaO2S — CID 140620629

IUPACsodium 1-chloro-9-oxothioxanthen-4-olate
SMILESO=c1c2ccccc2sc2c([O-])ccc(Cl)c12.[Na+]
InChIInChI=1S/C13H7ClO2S.Na/c14-8-5-6-9(15)13-11(8)12(16)7-3-1-2-4-10(7)17-13;/h1-6,15H;/q;+1/p-1
InChIKeyNAGTZLZLXOIVTM-UHFFFAOYSA-M
MW284.70 g/mol
LogP0.15
Rot. Bonds

About sodium 1-chloro-9-oxothioxanthen-4-olate

sodium 1-chloro-9-oxothioxanthen-4-olate (PubChem CID 140620629) has the molecular formula C13H6ClNaO2S and a molecular weight of 284.70 g/mol. Its IUPAC name is sodium 1-chloro-9-oxothioxanthen-4-olate.

Molecular Properties

Compound Namesodium 1-chloro-9-oxothioxanthen-4-olate
PubChem CID140620629
Molecular FormulaC13H6ClNaO2S
Molecular Weight284.70 g/mol
Exact Mass283.97
IUPAC Namesodium 1-chloro-9-oxothioxanthen-4-olate
SMILESO=c1c2ccccc2sc2c([O-])ccc(Cl)c12.[Na+]
InChIInChI=1S/C13H7ClO2S.Na/c14-8-5-6-9(15)13-11(8)12(16)7-3-1-2-4-10(7)17-13;/h1-6,15H;/q;+1/p-1
InChIKeyNAGTZLZLXOIVTM-UHFFFAOYSA-M
XLogP0.15
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium 1-chloro-9-oxothioxanthen-4-olate 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-chloro-4-propoxysulfanylthioxanthen-9-one
CID 141202324
1,3,4-trichloro-2-methylthioxanthen-9-one
CID 151134507
2-(1-chloro-9-oxothioxanthen-4-yl)oxy-N,N-bis(2-hydroxyethyl)acetamide
CID 69083132
4-[4-amino-6-hydroxy-4-(2-hydroxyethyl)hexoxy]-1-chlorothioxanthen-9-one
CID 71272124
3-(1-chloro-9-oxothioxanthen-4-yl)oxypropyl-bis(2-hydroxyethyl)-methylazanium bromide
CID 71272118
10,13-dithia-3,20-diazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,11,14,16,18,20,24,26,28-tridecaene-23,30-dione
CID 101218542
1-chloro-2-hydroxythioxanthen-9-one
CID 54045357
4-chloro-6-(propylamino)thiochromeno[2,3-c]quinolin-12-one
CID 175359513
1-chloro-4-(2-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 176824680
1-chloro-4-propoxythioxanthen-9-one;formyl 2-methylbenzoate
CID 174796208
4-(dichloromethyl)thioxanthen-9-one
CID 68549229
4-fluorothioxanthen-9-one
CID 54319807

Frequently Asked Questions

What is the IUPAC name of sodium 1-chloro-9-oxothioxanthen-4-olate?
The IUPAC name of sodium 1-chloro-9-oxothioxanthen-4-olate (CID 140620629) is sodium 1-chloro-9-oxothioxanthen-4-olate.
What is the SMILES notation for sodium 1-chloro-9-oxothioxanthen-4-olate?
The canonical SMILES for sodium 1-chloro-9-oxothioxanthen-4-olate is O=c1c2ccccc2sc2c([O-])ccc(Cl)c12.[Na+].
What is the InChIKey of sodium 1-chloro-9-oxothioxanthen-4-olate?
The InChIKey is NAGTZLZLXOIVTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H7ClO2S.Na/c14-8-5-6-9(15)13-11(8)12(16)7-3-1-2-4-10(7)17-13;/h1-6,15H;/q;+1/p-1.
What are the key properties of sodium 1-chloro-9-oxothioxanthen-4-olate?
sodium 1-chloro-9-oxothioxanthen-4-olate has a molecular weight of 284.70 g/mol, XLogP of 0.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-chloro-9-oxothioxanthen-4-olate is sourced from PubChem (CID 140620629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).