2-[2-(2-methylbutylsulfinyl)ethyl]-3H-benzimidazol-5-amine

C14H21N3OS — CID 107753815

IUPAC2-[2-(2-methylbutylsulfinyl)ethyl]-3H-benzimidazol-5-amine
SMILESCCC(C)CS(=O)CCc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C14H21N3OS/c1-3-10(2)9-19(18)7-6-14-16-12-5-4-11(15)8-13(12)17-14/h4-5,8,10H,3,6-7,9,15H2,1-2H3,(H,16,17)
InChIKeyYGBYYZWKKNCWNF-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.48
Rot. Bonds6

About 2-[2-(2-methylbutylsulfinyl)ethyl]-3H-benzimidazol-5-amine

2-[2-(2-methylbutylsulfinyl)ethyl]-3H-benzimidazol-5-amine (PubChem CID 107753815) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-[2-(2-methylbutylsulfinyl)ethyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-[2-(2-methylbutylsulfinyl)ethyl]-3H-benzimidazol-5-amine
PubChem CID107753815
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name2-[2-(2-methylbutylsulfinyl)ethyl]-3H-benzimidazol-5-amine
SMILESCCC(C)CS(=O)CCc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C14H21N3OS/c1-3-10(2)9-19(18)7-6-14-16-12-5-4-11(15)8-13(12)17-14/h4-5,8,10H,3,6-7,9,15H2,1-2H3,(H,16,17)
InChIKeyYGBYYZWKKNCWNF-UHFFFAOYSA-N
XLogP2.48
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylbutylsulfinyl)ethyl]-3H-benzimidazol-5-amine?
The IUPAC name of 2-[2-(2-methylbutylsulfinyl)ethyl]-3H-benzimidazol-5-amine (CID 107753815) is 2-[2-(2-methylbutylsulfinyl)ethyl]-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-[2-(2-methylbutylsulfinyl)ethyl]-3H-benzimidazol-5-amine?
The canonical SMILES for 2-[2-(2-methylbutylsulfinyl)ethyl]-3H-benzimidazol-5-amine is CCC(C)CS(=O)CCc1nc2ccc(N)cc2[nH]1.
What is the InChIKey of 2-[2-(2-methylbutylsulfinyl)ethyl]-3H-benzimidazol-5-amine?
The InChIKey is YGBYYZWKKNCWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-3-10(2)9-19(18)7-6-14-16-12-5-4-11(15)8-13(12)17-14/h4-5,8,10H,3,6-7,9,15H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-(2-methylbutylsulfinyl)ethyl]-3H-benzimidazol-5-amine?
2-[2-(2-methylbutylsulfinyl)ethyl]-3H-benzimidazol-5-amine has a molecular weight of 279.41 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylbutylsulfinyl)ethyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 107753815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).