sodium 7-methyl-9-oxo-5-propan-2-ylthioxanthene-2-carboxylate

C18H15NaO3S — CID 23673903

IUPACsodium 7-methyl-9-oxo-5-propan-2-ylthioxanthene-2-carboxylate
SMILESCc1cc(C(C)C)c2sc3ccc(C(=O)[O-])cc3c(=O)c2c1.[Na+]
InChIInChI=1S/C18H16O3S.Na/c1-9(2)12-6-10(3)7-14-16(19)13-8-11(18(20)21)4-5-15(13)22-17(12)14;/h4-9H,1-3H3,(H,20,21);/q;+1/p-1
InChIKeyWHOBKPCTKJSQBB-UHFFFAOYSA-M
MW334.37 g/mol
LogP0.21
Rot. Bonds2

About sodium 7-methyl-9-oxo-5-propan-2-ylthioxanthene-2-carboxylate

sodium 7-methyl-9-oxo-5-propan-2-ylthioxanthene-2-carboxylate (PubChem CID 23673903) has the molecular formula C18H15NaO3S and a molecular weight of 334.37 g/mol. Its IUPAC name is sodium 7-methyl-9-oxo-5-propan-2-ylthioxanthene-2-carboxylate.

Molecular Properties

Compound Namesodium 7-methyl-9-oxo-5-propan-2-ylthioxanthene-2-carboxylate
PubChem CID23673903
Molecular FormulaC18H15NaO3S
Molecular Weight334.37 g/mol
Exact Mass334.06
IUPAC Namesodium 7-methyl-9-oxo-5-propan-2-ylthioxanthene-2-carboxylate
SMILESCc1cc(C(C)C)c2sc3ccc(C(=O)[O-])cc3c(=O)c2c1.[Na+]
InChIInChI=1S/C18H16O3S.Na/c1-9(2)12-6-10(3)7-14-16(19)13-8-11(18(20)21)4-5-15(13)22-17(12)14;/h4-9H,1-3H3,(H,20,21);/q;+1/p-1
InChIKeyWHOBKPCTKJSQBB-UHFFFAOYSA-M
XLogP0.21
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 50.21
H-Bond Donors ≤ 50
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 sodium 7-methyl-9-oxo-5-propan-2-ylthioxanthene-2-carboxylate?
The IUPAC name of sodium 7-methyl-9-oxo-5-propan-2-ylthioxanthene-2-carboxylate (CID 23673903) is sodium 7-methyl-9-oxo-5-propan-2-ylthioxanthene-2-carboxylate.
What is the SMILES notation for sodium 7-methyl-9-oxo-5-propan-2-ylthioxanthene-2-carboxylate?
The canonical SMILES for sodium 7-methyl-9-oxo-5-propan-2-ylthioxanthene-2-carboxylate is Cc1cc(C(C)C)c2sc3ccc(C(=O)[O-])cc3c(=O)c2c1.[Na+].
What is the InChIKey of sodium 7-methyl-9-oxo-5-propan-2-ylthioxanthene-2-carboxylate?
The InChIKey is WHOBKPCTKJSQBB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16O3S.Na/c1-9(2)12-6-10(3)7-14-16(19)13-8-11(18(20)21)4-5-15(13)22-17(12)14;/h4-9H,1-3H3,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 7-methyl-9-oxo-5-propan-2-ylthioxanthene-2-carboxylate?
sodium 7-methyl-9-oxo-5-propan-2-ylthioxanthene-2-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 7-methyl-9-oxo-5-propan-2-ylthioxanthene-2-carboxylate is sourced from PubChem (CID 23673903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).