2-[1-[3-(dimethylazaniumyl)propyl]imidazol-2-yl]sulfanylacetate

C10H17N3O2S — CID 29063781

IUPAC2-[1-[3-(dimethylazaniumyl)propyl]imidazol-2-yl]sulfanylacetate
SMILESC[NH+](C)CCCn1ccnc1SCC(=O)[O-]
InChIInChI=1S/C10H17N3O2S/c1-12(2)5-3-6-13-7-4-11-10(13)16-8-9(14)15/h4,7H,3,5-6,8H2,1-2H3,(H,14,15)
InChIKeyRSPQDXMTCWCUQA-UHFFFAOYSA-N
MW243.33 g/mol
LogP-1.74
Rot. Bonds7

About 2-[1-[3-(dimethylazaniumyl)propyl]imidazol-2-yl]sulfanylacetate

2-[1-[3-(dimethylazaniumyl)propyl]imidazol-2-yl]sulfanylacetate (PubChem CID 29063781) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 2-[1-[3-(dimethylazaniumyl)propyl]imidazol-2-yl]sulfanylacetate.

Molecular Properties

Compound Name2-[1-[3-(dimethylazaniumyl)propyl]imidazol-2-yl]sulfanylacetate
PubChem CID29063781
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name2-[1-[3-(dimethylazaniumyl)propyl]imidazol-2-yl]sulfanylacetate
SMILESC[NH+](C)CCCn1ccnc1SCC(=O)[O-]
InChIInChI=1S/C10H17N3O2S/c1-12(2)5-3-6-13-7-4-11-10(13)16-8-9(14)15/h4,7H,3,5-6,8H2,1-2H3,(H,14,15)
InChIKeyRSPQDXMTCWCUQA-UHFFFAOYSA-N
XLogP-1.74
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 5-1.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(dimethylazaniumyl)propyl]imidazol-2-yl]sulfanylacetate?
The IUPAC name of 2-[1-[3-(dimethylazaniumyl)propyl]imidazol-2-yl]sulfanylacetate (CID 29063781) is 2-[1-[3-(dimethylazaniumyl)propyl]imidazol-2-yl]sulfanylacetate.
What is the SMILES notation for 2-[1-[3-(dimethylazaniumyl)propyl]imidazol-2-yl]sulfanylacetate?
The canonical SMILES for 2-[1-[3-(dimethylazaniumyl)propyl]imidazol-2-yl]sulfanylacetate is C[NH+](C)CCCn1ccnc1SCC(=O)[O-].
What is the InChIKey of 2-[1-[3-(dimethylazaniumyl)propyl]imidazol-2-yl]sulfanylacetate?
The InChIKey is RSPQDXMTCWCUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-12(2)5-3-6-13-7-4-11-10(13)16-8-9(14)15/h4,7H,3,5-6,8H2,1-2H3,(H,14,15).
What are the key properties of 2-[1-[3-(dimethylazaniumyl)propyl]imidazol-2-yl]sulfanylacetate?
2-[1-[3-(dimethylazaniumyl)propyl]imidazol-2-yl]sulfanylacetate has a molecular weight of 243.33 g/mol, XLogP of -1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(dimethylazaniumyl)propyl]imidazol-2-yl]sulfanylacetate is sourced from PubChem (CID 29063781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).