3-sulfanyl-3,8-diazabicyclo[3.2.1]octane

C6H12N2S — CID 149443562

IUPAC3-sulfanyl-3,8-diazabicyclo[3.2.1]octane
SMILESSN1CC2CCC(C1)N2
InChIInChI=1S/C6H12N2S/c9-8-3-5-1-2-6(4-8)7-5/h5-7,9H,1-4H2
InChIKeyYWFTYPXXWQCLRE-UHFFFAOYSA-N
MW144.24 g/mol
LogP0.27
Rot. Bonds

About 3-sulfanyl-3,8-diazabicyclo[3.2.1]octane

3-sulfanyl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 149443562) has the molecular formula C6H12N2S and a molecular weight of 144.24 g/mol. Its IUPAC name is 3-sulfanyl-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-sulfanyl-3,8-diazabicyclo[3.2.1]octane
PubChem CID149443562
Molecular FormulaC6H12N2S
Molecular Weight144.24 g/mol
Exact Mass144.07
IUPAC Name3-sulfanyl-3,8-diazabicyclo[3.2.1]octane
SMILESSN1CC2CCC(C1)N2
InChIInChI=1S/C6H12N2S/c9-8-3-5-1-2-6(4-8)7-5/h5-7,9H,1-4H2
InChIKeyYWFTYPXXWQCLRE-UHFFFAOYSA-N
XLogP0.27
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;3-methyl-3,8-diazabicyclo[3.2.1]octane
CID 156708920
3-bromo-3,8-diazabicyclo[3.2.1]octane
CID 89020719
3-cyclopropyl-3,8-diazabicyclo[3.2.1]octane
CID 166046474
3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;dihydrochloride
CID 146675589
31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriacontane
CID 90736283
3-(1-methylpyrrolidin-3-yl)-3,9-diazabicyclo[4.2.1]nonane
CID 115313910
3-pentan-2-yl-3,9-diazabicyclo[4.2.1]nonane
CID 115313863
3-cyclohexyl-3,9-diazabicyclo[4.2.1]nonane
CID 115313678
2-(3,8-diazabicyclo[3.2.1]octan-3-yl)acetate
CID 22273379
8-azabicyclo[3.2.1]octane;hydron
CID 68548681
3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride
CID 131697768
3-(3-methylazetidin-1-yl)-8-azabicyclo[3.2.1]octane
CID 79677636

Frequently Asked Questions

What is the IUPAC name of 3-sulfanyl-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-sulfanyl-3,8-diazabicyclo[3.2.1]octane (CID 149443562) is 3-sulfanyl-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-sulfanyl-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-sulfanyl-3,8-diazabicyclo[3.2.1]octane is SN1CC2CCC(C1)N2.
What is the InChIKey of 3-sulfanyl-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is YWFTYPXXWQCLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2S/c9-8-3-5-1-2-6(4-8)7-5/h5-7,9H,1-4H2.
What are the key properties of 3-sulfanyl-3,8-diazabicyclo[3.2.1]octane?
3-sulfanyl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 144.24 g/mol, XLogP of 0.27, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 149443562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).