methyl 2-sulfanylidenebenzimidazole-4-carboxylate

C9H6N2O2S — CID 130141192

IUPACmethyl 2-sulfanylidenebenzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1=NC(=S)N=2
InChIInChI=1S/C9H6N2O2S/c1-13-8(12)5-3-2-4-6-7(5)11-9(14)10-6/h2-4H,1H3
InChIKeyPCPCZKGJFUEBPS-UHFFFAOYSA-N
MW206.23 g/mol
LogP0.01
Rot. Bonds1

About methyl 2-sulfanylidenebenzimidazole-4-carboxylate

methyl 2-sulfanylidenebenzimidazole-4-carboxylate (PubChem CID 130141192) has the molecular formula C9H6N2O2S and a molecular weight of 206.23 g/mol. Its IUPAC name is methyl 2-sulfanylidenebenzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-sulfanylidenebenzimidazole-4-carboxylate
PubChem CID130141192
Molecular FormulaC9H6N2O2S
Molecular Weight206.23 g/mol
Exact Mass206.01
IUPAC Namemethyl 2-sulfanylidenebenzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1=NC(=S)N=2
InChIInChI=1S/C9H6N2O2S/c1-13-8(12)5-3-2-4-6-7(5)11-9(14)10-6/h2-4H,1H3
InChIKeyPCPCZKGJFUEBPS-UHFFFAOYSA-N
XLogP0.01
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-sulfanylidenebenzimidazole-4-carboxylate?
The IUPAC name of methyl 2-sulfanylidenebenzimidazole-4-carboxylate (CID 130141192) is methyl 2-sulfanylidenebenzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-sulfanylidenebenzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-sulfanylidenebenzimidazole-4-carboxylate is COC(=O)c1cccc2c1=NC(=S)N=2.
What is the InChIKey of methyl 2-sulfanylidenebenzimidazole-4-carboxylate?
The InChIKey is PCPCZKGJFUEBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2S/c1-13-8(12)5-3-2-4-6-7(5)11-9(14)10-6/h2-4H,1H3.
What are the key properties of methyl 2-sulfanylidenebenzimidazole-4-carboxylate?
methyl 2-sulfanylidenebenzimidazole-4-carboxylate has a molecular weight of 206.23 g/mol, XLogP of 0.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-sulfanylidenebenzimidazole-4-carboxylate is sourced from PubChem (CID 130141192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).