1-[3-(1,1-dioxothietan-3-yl)imidazol-4-yl]ethanamine

C8H13N3O2S — CID 130921357

IUPAC1-[3-(1,1-dioxothietan-3-yl)imidazol-4-yl]ethanamine
SMILESCC(N)c1cncn1C1CS(=O)(=O)C1
InChIInChI=1S/C8H13N3O2S/c1-6(9)8-2-10-5-11(8)7-3-14(12,13)4-7/h2,5-7H,3-4,9H2,1H3
InChIKeyABGBLTGUOKRXIL-UHFFFAOYSA-N
MW215.28 g/mol
LogP-0.13
Rot. Bonds2

About 1-[3-(1,1-dioxothietan-3-yl)imidazol-4-yl]ethanamine

1-[3-(1,1-dioxothietan-3-yl)imidazol-4-yl]ethanamine (PubChem CID 130921357) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is 1-[3-(1,1-dioxothietan-3-yl)imidazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[3-(1,1-dioxothietan-3-yl)imidazol-4-yl]ethanamine
PubChem CID130921357
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Name1-[3-(1,1-dioxothietan-3-yl)imidazol-4-yl]ethanamine
SMILESCC(N)c1cncn1C1CS(=O)(=O)C1
InChIInChI=1S/C8H13N3O2S/c1-6(9)8-2-10-5-11(8)7-3-14(12,13)4-7/h2,5-7H,3-4,9H2,1H3
InChIKeyABGBLTGUOKRXIL-UHFFFAOYSA-N
XLogP-0.13
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-dioxothietan-3-yl)imidazol-4-yl]ethanamine?
The IUPAC name of 1-[3-(1,1-dioxothietan-3-yl)imidazol-4-yl]ethanamine (CID 130921357) is 1-[3-(1,1-dioxothietan-3-yl)imidazol-4-yl]ethanamine.
What is the SMILES notation for 1-[3-(1,1-dioxothietan-3-yl)imidazol-4-yl]ethanamine?
The canonical SMILES for 1-[3-(1,1-dioxothietan-3-yl)imidazol-4-yl]ethanamine is CC(N)c1cncn1C1CS(=O)(=O)C1.
What is the InChIKey of 1-[3-(1,1-dioxothietan-3-yl)imidazol-4-yl]ethanamine?
The InChIKey is ABGBLTGUOKRXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-6(9)8-2-10-5-11(8)7-3-14(12,13)4-7/h2,5-7H,3-4,9H2,1H3.
What are the key properties of 1-[3-(1,1-dioxothietan-3-yl)imidazol-4-yl]ethanamine?
1-[3-(1,1-dioxothietan-3-yl)imidazol-4-yl]ethanamine has a molecular weight of 215.28 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-dioxothietan-3-yl)imidazol-4-yl]ethanamine is sourced from PubChem (CID 130921357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).