2-(1-aminoethyl)-3-cyclopropylbenzimidazole-4-sulfinate

C12H14N3O2S- — CID 123516843

IUPAC2-(1-aminoethyl)-3-cyclopropylbenzimidazole-4-sulfinate
SMILESCC(N)c1nc2cccc(S(=O)[O-])c2n1C1CC1
InChIInChI=1S/C12H15N3O2S/c1-7(13)12-14-9-3-2-4-10(18(16)17)11(9)15(12)8-5-6-8/h2-4,7-8H,5-6,13H2,1H3,(H,16,17)/p-1
InChIKeyWQBWEHXLAACNAL-UHFFFAOYSA-M
MW264.33 g/mol
LogP1.63
Rot. Bonds3

About 2-(1-aminoethyl)-3-cyclopropylbenzimidazole-4-sulfinate

2-(1-aminoethyl)-3-cyclopropylbenzimidazole-4-sulfinate (PubChem CID 123516843) has the molecular formula C12H14N3O2S- and a molecular weight of 264.33 g/mol. Its IUPAC name is 2-(1-aminoethyl)-3-cyclopropylbenzimidazole-4-sulfinate.

Molecular Properties

Compound Name2-(1-aminoethyl)-3-cyclopropylbenzimidazole-4-sulfinate
PubChem CID123516843
Molecular FormulaC12H14N3O2S-
Molecular Weight264.33 g/mol
Exact Mass264.08
IUPAC Name2-(1-aminoethyl)-3-cyclopropylbenzimidazole-4-sulfinate
SMILESCC(N)c1nc2cccc(S(=O)[O-])c2n1C1CC1
InChIInChI=1S/C12H15N3O2S/c1-7(13)12-14-9-3-2-4-10(18(16)17)11(9)15(12)8-5-6-8/h2-4,7-8H,5-6,13H2,1H3,(H,16,17)/p-1
InChIKeyWQBWEHXLAACNAL-UHFFFAOYSA-M
XLogP1.63
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1-aminoethyl)-3-cyclopropylbenzimidazole-4-sulfinate?
The IUPAC name of 2-(1-aminoethyl)-3-cyclopropylbenzimidazole-4-sulfinate (CID 123516843) is 2-(1-aminoethyl)-3-cyclopropylbenzimidazole-4-sulfinate.
What is the SMILES notation for 2-(1-aminoethyl)-3-cyclopropylbenzimidazole-4-sulfinate?
The canonical SMILES for 2-(1-aminoethyl)-3-cyclopropylbenzimidazole-4-sulfinate is CC(N)c1nc2cccc(S(=O)[O-])c2n1C1CC1.
What is the InChIKey of 2-(1-aminoethyl)-3-cyclopropylbenzimidazole-4-sulfinate?
The InChIKey is WQBWEHXLAACNAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15N3O2S/c1-7(13)12-14-9-3-2-4-10(18(16)17)11(9)15(12)8-5-6-8/h2-4,7-8H,5-6,13H2,1H3,(H,16,17)/p-1.
What are the key properties of 2-(1-aminoethyl)-3-cyclopropylbenzimidazole-4-sulfinate?
2-(1-aminoethyl)-3-cyclopropylbenzimidazole-4-sulfinate has a molecular weight of 264.33 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-3-cyclopropylbenzimidazole-4-sulfinate is sourced from PubChem (CID 123516843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).