sodium 2-methyl-5-sulfidosulfinyloxy-1,3-benzothiazole

C8H6NNaO2S3 — CID 58683337

IUPACsodium 2-methyl-5-sulfidosulfinyloxy-1,3-benzothiazole
SMILESCc1nc2cc(OS(=O)[S-])ccc2s1.[Na+]
InChIInChI=1S/C8H7NO2S3.Na/c1-5-9-7-4-6(11-14(10)12)2-3-8(7)13-5;/h2-4H,1H3,(H,10,12);/q;+1/p-1
InChIKeyFKQKXSOIUGWGTD-UHFFFAOYSA-M
MW267.33 g/mol
LogP-0.89
Rot. Bonds2

About sodium 2-methyl-5-sulfidosulfinyloxy-1,3-benzothiazole

sodium 2-methyl-5-sulfidosulfinyloxy-1,3-benzothiazole (PubChem CID 58683337) has the molecular formula C8H6NNaO2S3 and a molecular weight of 267.33 g/mol. Its IUPAC name is sodium 2-methyl-5-sulfidosulfinyloxy-1,3-benzothiazole.

Molecular Properties

Compound Namesodium 2-methyl-5-sulfidosulfinyloxy-1,3-benzothiazole
PubChem CID58683337
Molecular FormulaC8H6NNaO2S3
Molecular Weight267.33 g/mol
Exact Mass266.95
IUPAC Namesodium 2-methyl-5-sulfidosulfinyloxy-1,3-benzothiazole
SMILESCc1nc2cc(OS(=O)[S-])ccc2s1.[Na+]
InChIInChI=1S/C8H7NO2S3.Na/c1-5-9-7-4-6(11-14(10)12)2-3-8(7)13-5;/h2-4H,1H3,(H,10,12);/q;+1/p-1
InChIKeyFKQKXSOIUGWGTD-UHFFFAOYSA-M
XLogP-0.89
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

hydroxy-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-sulfanylidene-λ4-sulfane
CID 58683338
ethane;5-methoxy-2-methyl-1,3-benzothiazole
CID 142881099
2-methyl-5-[(S)-methylsulfinyl]-1,3-benzothiazole
CID 94044690
2-methyl-5-[(2-methylpropan-2-yl)oxy]-1,3-benzothiazole
CID 89461022
5-ethoxy-2-methyl-1,3-benzothiazole
CID 832782
2-methyl-5-pyrimidin-5-yloxy-1,3-benzothiazole
CID 138807740
3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]pyridin-2-amine
CID 139598514
2-methyl-1,3-benzothiazole-5-carbonyl chloride
CID 45077000
5-[(4-chlorophenyl)methoxy]-2-methyl-1,3-benzothiazole
CID 171855018
5-chloro-2-methyl-1,3-benzothiazole;methane
CID 163804732
ethyl 6-[(2-methyl-1,3-benzothiazol-5-yl)oxy]hexanoate
CID 177166236
2-methyl-5-methylsulfanyl-1,3-benzothiazole
CID 10954473

Frequently Asked Questions

What is the IUPAC name of sodium 2-methyl-5-sulfidosulfinyloxy-1,3-benzothiazole?
The IUPAC name of sodium 2-methyl-5-sulfidosulfinyloxy-1,3-benzothiazole (CID 58683337) is sodium 2-methyl-5-sulfidosulfinyloxy-1,3-benzothiazole.
What is the SMILES notation for sodium 2-methyl-5-sulfidosulfinyloxy-1,3-benzothiazole?
The canonical SMILES for sodium 2-methyl-5-sulfidosulfinyloxy-1,3-benzothiazole is Cc1nc2cc(OS(=O)[S-])ccc2s1.[Na+].
What is the InChIKey of sodium 2-methyl-5-sulfidosulfinyloxy-1,3-benzothiazole?
The InChIKey is FKQKXSOIUGWGTD-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7NO2S3.Na/c1-5-9-7-4-6(11-14(10)12)2-3-8(7)13-5;/h2-4H,1H3,(H,10,12);/q;+1/p-1.
What are the key properties of sodium 2-methyl-5-sulfidosulfinyloxy-1,3-benzothiazole?
sodium 2-methyl-5-sulfidosulfinyloxy-1,3-benzothiazole has a molecular weight of 267.33 g/mol, XLogP of -0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methyl-5-sulfidosulfinyloxy-1,3-benzothiazole is sourced from PubChem (CID 58683337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).