methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-sulfanylidene-1H-benzimidazole-5-carboxylate

C13H14N2O3S — CID 156856886

IUPACmethyl 3-[[(2S)-oxetan-2-yl]methyl]-2-sulfanylidene-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(=S)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C13H14N2O3S/c1-17-12(16)8-2-3-10-11(6-8)15(13(19)14-10)7-9-4-5-18-9/h2-3,6,9H,4-5,7H2,1H3,(H,14,19)/t9-/m0/s1
InChIKeyWVVDAEBNQJIMSI-VIFPVBQESA-N
MW278.33 g/mol
LogP2.27
Rot. Bonds3

About methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-sulfanylidene-1H-benzimidazole-5-carboxylate

methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-sulfanylidene-1H-benzimidazole-5-carboxylate (PubChem CID 156856886) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-sulfanylidene-1H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-oxetan-2-yl]methyl]-2-sulfanylidene-1H-benzimidazole-5-carboxylate
PubChem CID156856886
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Namemethyl 3-[[(2S)-oxetan-2-yl]methyl]-2-sulfanylidene-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(=S)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C13H14N2O3S/c1-17-12(16)8-2-3-10-11(6-8)15(13(19)14-10)7-9-4-5-18-9/h2-3,6,9H,4-5,7H2,1H3,(H,14,19)/t9-/m0/s1
InChIKeyWVVDAEBNQJIMSI-VIFPVBQESA-N
XLogP2.27
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[[(2S)-oxetan-2-yl]methyl]-2-sulfanylidene-1H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-sulfanylidene-1H-benzimidazole-5-carboxylate (CID 156856886) is methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-sulfanylidene-1H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-sulfanylidene-1H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-sulfanylidene-1H-benzimidazole-5-carboxylate is COC(=O)c1ccc2[nH]c(=S)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-sulfanylidene-1H-benzimidazole-5-carboxylate?
The InChIKey is WVVDAEBNQJIMSI-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-17-12(16)8-2-3-10-11(6-8)15(13(19)14-10)7-9-4-5-18-9/h2-3,6,9H,4-5,7H2,1H3,(H,14,19)/t9-/m0/s1.
What are the key properties of methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-sulfanylidene-1H-benzimidazole-5-carboxylate?
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-sulfanylidene-1H-benzimidazole-5-carboxylate has a molecular weight of 278.33 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-sulfanylidene-1H-benzimidazole-5-carboxylate is sourced from PubChem (CID 156856886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).