6-methyl-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane

C7H14N2S — CID 134435149

IUPAC6-methyl-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCSN1CC2CC(C1)N2C
InChIInChI=1S/C7H14N2S/c1-8-6-3-7(8)5-9(4-6)10-2/h6-7H,3-5H2,1-2H3
InChIKeyZBKILWIZACDAJA-UHFFFAOYSA-N
MW158.27 g/mol
LogP0.65
Rot. Bonds1

About 6-methyl-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane

6-methyl-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 134435149) has the molecular formula C7H14N2S and a molecular weight of 158.27 g/mol. Its IUPAC name is 6-methyl-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-methyl-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane
PubChem CID134435149
Molecular FormulaC7H14N2S
Molecular Weight158.27 g/mol
Exact Mass158.09
IUPAC Name6-methyl-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCSN1CC2CC(C1)N2C
InChIInChI=1S/C7H14N2S/c1-8-6-3-7(8)5-9(4-6)10-2/h6-7H,3-5H2,1-2H3
InChIKeyZBKILWIZACDAJA-UHFFFAOYSA-N
XLogP0.65
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane
CID 142326672
2-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethanol
CID 84763750
(5R)-6-methyl-6-azabicyclo[3.1.1]heptane
CID 176941052
(1S,5R)-3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-amine
CID 66874073
3-(4-iodocyclohexyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane
CID 175611219
6-methyl-3-thia-6-azabicyclo[3.1.1]heptane
CID 121425560
8-methyl-3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)disulfanyl]-8-azabicyclo[3.2.1]octane
CID 140763000
(3S,4R)-1-methylsulfanyl-4-(propan-2-ylamino)pyrrolidin-3-ol
CID 167106962
2-methylsulfanyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine
CID 142537625
(9aS)-8-ethyl-2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine
CID 142537841
1-cyclopropyl-4-methylsulfanylpiperazine
CID 118352415
3-(2-fluorophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane
CID 84779141

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 6-methyl-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane (CID 134435149) is 6-methyl-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-methyl-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 6-methyl-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane is CSN1CC2CC(C1)N2C.
What is the InChIKey of 6-methyl-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is ZBKILWIZACDAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2S/c1-8-6-3-7(8)5-9(4-6)10-2/h6-7H,3-5H2,1-2H3.
What are the key properties of 6-methyl-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane?
6-methyl-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 158.27 g/mol, XLogP of 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-methylsulfanyl-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 134435149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).