(2-phenyl-3H-benzimidazol-3-ium-5-yl) 2-sulfanylacetate

C15H13N2O2S+ — CID 168758013

IUPAC(2-phenyl-3H-benzimidazol-3-ium-5-yl) 2-sulfanylacetate
SMILESO=C(CS)Oc1ccc2c(c1)[NH2+]C(c1ccccc1)=N2
InChIInChI=1S/C15H12N2O2S/c18-14(9-20)19-11-6-7-12-13(8-11)17-15(16-12)10-4-2-1-3-5-10/h1-8,20H,9H2,(H,16,17)/p+1
InChIKeyBIRAIGGKBKUICK-UHFFFAOYSA-O
MW285.35 g/mol
LogP1.81
Rot. Bonds3

About (2-phenyl-3H-benzimidazol-3-ium-5-yl) 2-sulfanylacetate

(2-phenyl-3H-benzimidazol-3-ium-5-yl) 2-sulfanylacetate (PubChem CID 168758013) has the molecular formula C15H13N2O2S+ and a molecular weight of 285.35 g/mol. Its IUPAC name is (2-phenyl-3H-benzimidazol-3-ium-5-yl) 2-sulfanylacetate.

Molecular Properties

Compound Name(2-phenyl-3H-benzimidazol-3-ium-5-yl) 2-sulfanylacetate
PubChem CID168758013
Molecular FormulaC15H13N2O2S+
Molecular Weight285.35 g/mol
Exact Mass285.07
IUPAC Name(2-phenyl-3H-benzimidazol-3-ium-5-yl) 2-sulfanylacetate
SMILESO=C(CS)Oc1ccc2c(c1)[NH2+]C(c1ccccc1)=N2
InChIInChI=1S/C15H12N2O2S/c18-14(9-20)19-11-6-7-12-13(8-11)17-15(16-12)10-4-2-1-3-5-10/h1-8,20H,9H2,(H,16,17)/p+1
InChIKeyBIRAIGGKBKUICK-UHFFFAOYSA-O
XLogP1.81
TPSA55.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-phenyl-3H-benzimidazol-3-ium-5-yl) 2-sulfanylacetate?
The IUPAC name of (2-phenyl-3H-benzimidazol-3-ium-5-yl) 2-sulfanylacetate (CID 168758013) is (2-phenyl-3H-benzimidazol-3-ium-5-yl) 2-sulfanylacetate.
What is the SMILES notation for (2-phenyl-3H-benzimidazol-3-ium-5-yl) 2-sulfanylacetate?
The canonical SMILES for (2-phenyl-3H-benzimidazol-3-ium-5-yl) 2-sulfanylacetate is O=C(CS)Oc1ccc2c(c1)[NH2+]C(c1ccccc1)=N2.
What is the InChIKey of (2-phenyl-3H-benzimidazol-3-ium-5-yl) 2-sulfanylacetate?
The InChIKey is BIRAIGGKBKUICK-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H12N2O2S/c18-14(9-20)19-11-6-7-12-13(8-11)17-15(16-12)10-4-2-1-3-5-10/h1-8,20H,9H2,(H,16,17)/p+1.
What are the key properties of (2-phenyl-3H-benzimidazol-3-ium-5-yl) 2-sulfanylacetate?
(2-phenyl-3H-benzimidazol-3-ium-5-yl) 2-sulfanylacetate has a molecular weight of 285.35 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-3H-benzimidazol-3-ium-5-yl) 2-sulfanylacetate is sourced from PubChem (CID 168758013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).