5-methylsulfanyl-3,4,7,8-tetrahydro-2H-1,4,6-oxadiazocine;hydroiodide

C6H13IN2OS — CID 12948957

IUPAC5-methylsulfanyl-3,4,7,8-tetrahydro-2H-1,4,6-oxadiazocine;hydroiodide
SMILESCS/C1=N/CCOCCN1.I
InChIInChI=1S/C6H12N2OS.HI/c1-10-6-7-2-4-9-5-3-8-6;/h2-5H2,1H3,(H,7,8);1H
InChIKeyRLWSDAMHSSZQFE-UHFFFAOYSA-N
MW288.15 g/mol
LogP0.94
Rot. Bonds

About 5-methylsulfanyl-3,4,7,8-tetrahydro-2H-1,4,6-oxadiazocine;hydroiodide

5-methylsulfanyl-3,4,7,8-tetrahydro-2H-1,4,6-oxadiazocine;hydroiodide (PubChem CID 12948957) has the molecular formula C6H13IN2OS and a molecular weight of 288.15 g/mol. Its IUPAC name is 5-methylsulfanyl-3,4,7,8-tetrahydro-2H-1,4,6-oxadiazocine;hydroiodide.

Molecular Properties

Compound Name5-methylsulfanyl-3,4,7,8-tetrahydro-2H-1,4,6-oxadiazocine;hydroiodide
PubChem CID12948957
Molecular FormulaC6H13IN2OS
Molecular Weight288.15 g/mol
Exact Mass287.98
IUPAC Name5-methylsulfanyl-3,4,7,8-tetrahydro-2H-1,4,6-oxadiazocine;hydroiodide
SMILESCS/C1=N/CCOCCN1.I
InChIInChI=1S/C6H12N2OS.HI/c1-10-6-7-2-4-9-5-3-8-6;/h2-5H2,1H3,(H,7,8);1H
InChIKeyRLWSDAMHSSZQFE-UHFFFAOYSA-N
XLogP0.94
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-3,4,7,8-tetrahydro-2H-1,4,6-oxadiazocine;hydroiodide?
The IUPAC name of 5-methylsulfanyl-3,4,7,8-tetrahydro-2H-1,4,6-oxadiazocine;hydroiodide (CID 12948957) is 5-methylsulfanyl-3,4,7,8-tetrahydro-2H-1,4,6-oxadiazocine;hydroiodide.
What is the SMILES notation for 5-methylsulfanyl-3,4,7,8-tetrahydro-2H-1,4,6-oxadiazocine;hydroiodide?
The canonical SMILES for 5-methylsulfanyl-3,4,7,8-tetrahydro-2H-1,4,6-oxadiazocine;hydroiodide is CS/C1=N/CCOCCN1.I.
What is the InChIKey of 5-methylsulfanyl-3,4,7,8-tetrahydro-2H-1,4,6-oxadiazocine;hydroiodide?
The InChIKey is RLWSDAMHSSZQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2OS.HI/c1-10-6-7-2-4-9-5-3-8-6;/h2-5H2,1H3,(H,7,8);1H.
What are the key properties of 5-methylsulfanyl-3,4,7,8-tetrahydro-2H-1,4,6-oxadiazocine;hydroiodide?
5-methylsulfanyl-3,4,7,8-tetrahydro-2H-1,4,6-oxadiazocine;hydroiodide has a molecular weight of 288.15 g/mol, XLogP of 0.94, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-3,4,7,8-tetrahydro-2H-1,4,6-oxadiazocine;hydroiodide is sourced from PubChem (CID 12948957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).