sodium N-benzyl-1-methoxymethanimidothioate

C9H10NNaOS — CID 134871184

IUPACsodium N-benzyl-1-methoxymethanimidothioate
SMILESCO/C([S-])=N\Cc1ccccc1.[Na+]
InChIInChI=1S/C9H11NOS.Na/c1-11-9(12)10-7-8-5-3-2-4-6-8;/h2-6H,7H2,1H3,(H,10,12);/q;+1/p-1
InChIKeyISZJSNVFRDDSKD-UHFFFAOYSA-M
MW203.24 g/mol
LogP-1.26
Rot. Bonds2

About sodium N-benzyl-1-methoxymethanimidothioate

sodium N-benzyl-1-methoxymethanimidothioate (PubChem CID 134871184) has the molecular formula C9H10NNaOS and a molecular weight of 203.24 g/mol. Its IUPAC name is sodium N-benzyl-1-methoxymethanimidothioate.

Molecular Properties

Compound Namesodium N-benzyl-1-methoxymethanimidothioate
PubChem CID134871184
Molecular FormulaC9H10NNaOS
Molecular Weight203.24 g/mol
Exact Mass203.04
IUPAC Namesodium N-benzyl-1-methoxymethanimidothioate
SMILESCO/C([S-])=N\Cc1ccccc1.[Na+]
InChIInChI=1S/C9H11NOS.Na/c1-11-9(12)10-7-8-5-3-2-4-6-8;/h2-6H,7H2,1H3,(H,10,12);/q;+1/p-1
InChIKeyISZJSNVFRDDSKD-UHFFFAOYSA-M
XLogP-1.26
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-1.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium N-benzyl-1-methoxymethanimidothioate?
The IUPAC name of sodium N-benzyl-1-methoxymethanimidothioate (CID 134871184) is sodium N-benzyl-1-methoxymethanimidothioate.
What is the SMILES notation for sodium N-benzyl-1-methoxymethanimidothioate?
The canonical SMILES for sodium N-benzyl-1-methoxymethanimidothioate is CO/C([S-])=N\Cc1ccccc1.[Na+].
What is the InChIKey of sodium N-benzyl-1-methoxymethanimidothioate?
The InChIKey is ISZJSNVFRDDSKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11NOS.Na/c1-11-9(12)10-7-8-5-3-2-4-6-8;/h2-6H,7H2,1H3,(H,10,12);/q;+1/p-1.
What are the key properties of sodium N-benzyl-1-methoxymethanimidothioate?
sodium N-benzyl-1-methoxymethanimidothioate has a molecular weight of 203.24 g/mol, XLogP of -1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-benzyl-1-methoxymethanimidothioate is sourced from PubChem (CID 134871184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).