4-[3-(2-methylimidazol-1-yl)propyl]-1,3,4-oxathiazinane 3,3-dioxide

C10H17N3O3S — CID 70755206

IUPAC4-[3-(2-methylimidazol-1-yl)propyl]-1,3,4-oxathiazinane 3,3-dioxide
SMILESCc1nccn1CCCN1CCOCS1(=O)=O
InChIInChI=1S/C10H17N3O3S/c1-10-11-3-6-12(10)4-2-5-13-7-8-16-9-17(13,14)15/h3,6H,2,4-5,7-9H2,1H3
InChIKeyQWFIAXLSLGNVAI-UHFFFAOYSA-N
MW259.33 g/mol
LogP0.20
Rot. Bonds4

About 4-[3-(2-methylimidazol-1-yl)propyl]-1,3,4-oxathiazinane 3,3-dioxide

4-[3-(2-methylimidazol-1-yl)propyl]-1,3,4-oxathiazinane 3,3-dioxide (PubChem CID 70755206) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is 4-[3-(2-methylimidazol-1-yl)propyl]-1,3,4-oxathiazinane 3,3-dioxide.

Molecular Properties

Compound Name4-[3-(2-methylimidazol-1-yl)propyl]-1,3,4-oxathiazinane 3,3-dioxide
PubChem CID70755206
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Name4-[3-(2-methylimidazol-1-yl)propyl]-1,3,4-oxathiazinane 3,3-dioxide
SMILESCc1nccn1CCCN1CCOCS1(=O)=O
InChIInChI=1S/C10H17N3O3S/c1-10-11-3-6-12(10)4-2-5-13-7-8-16-9-17(13,14)15/h3,6H,2,4-5,7-9H2,1H3
InChIKeyQWFIAXLSLGNVAI-UHFFFAOYSA-N
XLogP0.20
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylimidazol-1-yl)propyl]-1,3,4-oxathiazinane 3,3-dioxide?
The IUPAC name of 4-[3-(2-methylimidazol-1-yl)propyl]-1,3,4-oxathiazinane 3,3-dioxide (CID 70755206) is 4-[3-(2-methylimidazol-1-yl)propyl]-1,3,4-oxathiazinane 3,3-dioxide.
What is the SMILES notation for 4-[3-(2-methylimidazol-1-yl)propyl]-1,3,4-oxathiazinane 3,3-dioxide?
The canonical SMILES for 4-[3-(2-methylimidazol-1-yl)propyl]-1,3,4-oxathiazinane 3,3-dioxide is Cc1nccn1CCCN1CCOCS1(=O)=O.
What is the InChIKey of 4-[3-(2-methylimidazol-1-yl)propyl]-1,3,4-oxathiazinane 3,3-dioxide?
The InChIKey is QWFIAXLSLGNVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S/c1-10-11-3-6-12(10)4-2-5-13-7-8-16-9-17(13,14)15/h3,6H,2,4-5,7-9H2,1H3.
What are the key properties of 4-[3-(2-methylimidazol-1-yl)propyl]-1,3,4-oxathiazinane 3,3-dioxide?
4-[3-(2-methylimidazol-1-yl)propyl]-1,3,4-oxathiazinane 3,3-dioxide has a molecular weight of 259.33 g/mol, XLogP of 0.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylimidazol-1-yl)propyl]-1,3,4-oxathiazinane 3,3-dioxide is sourced from PubChem (CID 70755206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).