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

C6H12N2OS — CID 12739154

IUPAC5-methylsulfanyl-3,4,7,8-tetrahydro-2H-1,4,6-oxadiazocine
SMILESCS/C1=N/CCOCCN1
InChIInChI=1S/C6H12N2OS/c1-10-6-7-2-4-9-5-3-8-6/h2-5H2,1H3,(H,7,8)
InChIKeyLLAHSCWEYSXNMN-UHFFFAOYSA-N
MW160.24 g/mol
LogP0.33
Rot. Bonds

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

5-methylsulfanyl-3,4,7,8-tetrahydro-2H-1,4,6-oxadiazocine (PubChem CID 12739154) has the molecular formula C6H12N2OS and a molecular weight of 160.24 g/mol. Its IUPAC name is 5-methylsulfanyl-3,4,7,8-tetrahydro-2H-1,4,6-oxadiazocine.

Molecular Properties

Compound Name5-methylsulfanyl-3,4,7,8-tetrahydro-2H-1,4,6-oxadiazocine
PubChem CID12739154
Molecular FormulaC6H12N2OS
Molecular Weight160.24 g/mol
Exact Mass160.07
IUPAC Name5-methylsulfanyl-3,4,7,8-tetrahydro-2H-1,4,6-oxadiazocine
SMILESCS/C1=N/CCOCCN1
InChIInChI=1S/C6H12N2OS/c1-10-6-7-2-4-9-5-3-8-6/h2-5H2,1H3,(H,7,8)
InChIKeyLLAHSCWEYSXNMN-UHFFFAOYSA-N
XLogP0.33
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4,7,8-Tetrahydro-5-(methylthio)-2H-1,4,6-oxadiazocine monohydriodide
CID 12948957
methyl N-(1-methoxypropan-2-yl)-N'-methylcarbamimidothioate
CID 123196613
methyl N-ethyl-N'-[2-[2-[[ethylamino(methylsulfanyl)methylidene]amino]ethoxy]ethyl]carbamimidothioate
CID 4084969
N-(2-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 29068043
N-(2-methoxyethyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 43439563
N-(2-ethoxyethyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 43591367
methyl N-(2-hydroxyethyl)-N'-methylcarbamimidothioate
CID 55287467
methyl N-ethyl-N'-[2-[2-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]ethoxy]ethyl]carbamimidothioate
CID 176542155
methyl N-ethyl-N'-[2-[2-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]ethoxy]ethyl]carbamimidothioate;dihydroiodide
CID 176542156

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-3,4,7,8-tetrahydro-2H-1,4,6-oxadiazocine?
The IUPAC name of 5-methylsulfanyl-3,4,7,8-tetrahydro-2H-1,4,6-oxadiazocine (CID 12739154) is 5-methylsulfanyl-3,4,7,8-tetrahydro-2H-1,4,6-oxadiazocine.
What is the SMILES notation for 5-methylsulfanyl-3,4,7,8-tetrahydro-2H-1,4,6-oxadiazocine?
The canonical SMILES for 5-methylsulfanyl-3,4,7,8-tetrahydro-2H-1,4,6-oxadiazocine is CS/C1=N/CCOCCN1.
What is the InChIKey of 5-methylsulfanyl-3,4,7,8-tetrahydro-2H-1,4,6-oxadiazocine?
The InChIKey is LLAHSCWEYSXNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2OS/c1-10-6-7-2-4-9-5-3-8-6/h2-5H2,1H3,(H,7,8).
What are the key properties of 5-methylsulfanyl-3,4,7,8-tetrahydro-2H-1,4,6-oxadiazocine?
5-methylsulfanyl-3,4,7,8-tetrahydro-2H-1,4,6-oxadiazocine has a molecular weight of 160.24 g/mol, XLogP of 0.33, 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 is sourced from PubChem (CID 12739154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).