[(2-ethyl-1-phenylbenzimidazol-5-yl)amino]methanesulfinic acid

C16H17N3O2S — CID 174466655

IUPAC[(2-ethyl-1-phenylbenzimidazol-5-yl)amino]methanesulfinic acid
SMILESCCc1nc2cc(NCS(=O)O)ccc2n1-c1ccccc1
InChIInChI=1S/C16H17N3O2S/c1-2-16-18-14-10-12(17-11-22(20)21)8-9-15(14)19(16)13-6-4-3-5-7-13/h3-10,17H,2,11H2,1H3,(H,20,21)
InChIKeySFLGTEBKZGAIOM-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.18
Rot. Bonds5

About [(2-ethyl-1-phenylbenzimidazol-5-yl)amino]methanesulfinic acid

[(2-ethyl-1-phenylbenzimidazol-5-yl)amino]methanesulfinic acid (PubChem CID 174466655) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is [(2-ethyl-1-phenylbenzimidazol-5-yl)amino]methanesulfinic acid.

Molecular Properties

Compound Name[(2-ethyl-1-phenylbenzimidazol-5-yl)amino]methanesulfinic acid
PubChem CID174466655
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name[(2-ethyl-1-phenylbenzimidazol-5-yl)amino]methanesulfinic acid
SMILESCCc1nc2cc(NCS(=O)O)ccc2n1-c1ccccc1
InChIInChI=1S/C16H17N3O2S/c1-2-16-18-14-10-12(17-11-22(20)21)8-9-15(14)19(16)13-6-4-3-5-7-13/h3-10,17H,2,11H2,1H3,(H,20,21)
InChIKeySFLGTEBKZGAIOM-UHFFFAOYSA-N
XLogP3.18
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2-ethyl-1-phenylbenzimidazol-5-yl)amino]methanesulfinic acid?
The IUPAC name of [(2-ethyl-1-phenylbenzimidazol-5-yl)amino]methanesulfinic acid (CID 174466655) is [(2-ethyl-1-phenylbenzimidazol-5-yl)amino]methanesulfinic acid.
What is the SMILES notation for [(2-ethyl-1-phenylbenzimidazol-5-yl)amino]methanesulfinic acid?
The canonical SMILES for [(2-ethyl-1-phenylbenzimidazol-5-yl)amino]methanesulfinic acid is CCc1nc2cc(NCS(=O)O)ccc2n1-c1ccccc1.
What is the InChIKey of [(2-ethyl-1-phenylbenzimidazol-5-yl)amino]methanesulfinic acid?
The InChIKey is SFLGTEBKZGAIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-2-16-18-14-10-12(17-11-22(20)21)8-9-15(14)19(16)13-6-4-3-5-7-13/h3-10,17H,2,11H2,1H3,(H,20,21).
What are the key properties of [(2-ethyl-1-phenylbenzimidazol-5-yl)amino]methanesulfinic acid?
[(2-ethyl-1-phenylbenzimidazol-5-yl)amino]methanesulfinic acid has a molecular weight of 315.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-ethyl-1-phenylbenzimidazol-5-yl)amino]methanesulfinic acid is sourced from PubChem (CID 174466655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).