sodium 1,3-dimethyl-5-sulfinatobenzimidazol-2-one

C9H9N2NaO3S — CID 163343256

IUPACsodium 1,3-dimethyl-5-sulfinatobenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc([S-](=O)=O)ccc21.[Na+]
InChIInChI=1S/C9H9N2O3S.Na/c1-10-7-4-3-6(15(13)14)5-8(7)11(2)9(10)12;/h3-5H,1-2H3;/q-1;+1
InChIKeyJRYMYMVNKSQTMW-UHFFFAOYSA-N
MW248.24 g/mol
LogP-2.45
Rot. Bonds1

About sodium 1,3-dimethyl-5-sulfinatobenzimidazol-2-one

sodium 1,3-dimethyl-5-sulfinatobenzimidazol-2-one (PubChem CID 163343256) has the molecular formula C9H9N2NaO3S and a molecular weight of 248.24 g/mol. Its IUPAC name is sodium 1,3-dimethyl-5-sulfinatobenzimidazol-2-one.

Molecular Properties

Compound Namesodium 1,3-dimethyl-5-sulfinatobenzimidazol-2-one
PubChem CID163343256
Molecular FormulaC9H9N2NaO3S
Molecular Weight248.24 g/mol
Exact Mass248.02
IUPAC Namesodium 1,3-dimethyl-5-sulfinatobenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc([S-](=O)=O)ccc21.[Na+]
InChIInChI=1S/C9H9N2O3S.Na/c1-10-7-4-3-6(15(13)14)5-8(7)11(2)9(10)12;/h3-5H,1-2H3;/q-1;+1
InChIKeyJRYMYMVNKSQTMW-UHFFFAOYSA-N
XLogP-2.45
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 5-2.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium 1,3-dimethyl-5-sulfinatobenzimidazol-2-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

5-chloro-1,3-dimethylbenzimidazol-2-one;ethane
CID 144584589
5-amino-1,3-dimethylbenzimidazol-2-one;azane
CID 67182672
1,3-dimethyl-5-propan-2-ylbenzimidazol-2-one
CID 59333227
1,3,5,6-tetramethylbenzimidazol-2-one
CID 23560568
5,6-dibromo-1,3-dimethylbenzimidazol-2-one
CID 3517091
2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetic acid
CID 45157012
5-(4-ethynylanilino)-1,3-dimethylbenzimidazol-2-one
CID 167300123
5-[bromo-(2,5-dibromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 107964768
1,3-dimethyl-5-(3-oxobut-1-enyl)benzimidazol-2-one
CID 74041276
methyl 2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-oxoacetate
CID 112616455
5-[(tert-butylamino)methyl]-1,3-dimethylbenzimidazol-2-one
CID 6472192
5-(4-amino-2-methylbutan-2-yl)-1,3-dimethylbenzimidazol-2-one
CID 82498576

Frequently Asked Questions

What is the IUPAC name of sodium 1,3-dimethyl-5-sulfinatobenzimidazol-2-one?
The IUPAC name of sodium 1,3-dimethyl-5-sulfinatobenzimidazol-2-one (CID 163343256) is sodium 1,3-dimethyl-5-sulfinatobenzimidazol-2-one.
What is the SMILES notation for sodium 1,3-dimethyl-5-sulfinatobenzimidazol-2-one?
The canonical SMILES for sodium 1,3-dimethyl-5-sulfinatobenzimidazol-2-one is Cn1c(=O)n(C)c2cc([S-](=O)=O)ccc21.[Na+].
What is the InChIKey of sodium 1,3-dimethyl-5-sulfinatobenzimidazol-2-one?
The InChIKey is JRYMYMVNKSQTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N2O3S.Na/c1-10-7-4-3-6(15(13)14)5-8(7)11(2)9(10)12;/h3-5H,1-2H3;/q-1;+1.
What are the key properties of sodium 1,3-dimethyl-5-sulfinatobenzimidazol-2-one?
sodium 1,3-dimethyl-5-sulfinatobenzimidazol-2-one has a molecular weight of 248.24 g/mol, XLogP of -2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,3-dimethyl-5-sulfinatobenzimidazol-2-one is sourced from PubChem (CID 163343256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).