3-tert-butyl-6-sulfanyl-3,6-diazabicyclo[3.1.1]heptane

C9H18N2S — CID 167027579

IUPAC3-tert-butyl-6-sulfanyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)(C)N1CC2CC(C1)N2S
InChIInChI=1S/C9H18N2S/c1-9(2,3)10-5-7-4-8(6-10)11(7)12/h7-8,12H,4-6H2,1-3H3
InChIKeyXHOXKPWTVOUSPN-UHFFFAOYSA-N
MW186.32 g/mol
LogP1.39
Rot. Bonds

About 3-tert-butyl-6-sulfanyl-3,6-diazabicyclo[3.1.1]heptane

3-tert-butyl-6-sulfanyl-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 167027579) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 3-tert-butyl-6-sulfanyl-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-tert-butyl-6-sulfanyl-3,6-diazabicyclo[3.1.1]heptane
PubChem CID167027579
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name3-tert-butyl-6-sulfanyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)(C)N1CC2CC(C1)N2S
InChIInChI=1S/C9H18N2S/c1-9(2,3)10-5-7-4-8(6-10)11(7)12/h7-8,12H,4-6H2,1-3H3
InChIKeyXHOXKPWTVOUSPN-UHFFFAOYSA-N
XLogP1.39
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-tert-butyl-3-(1-tert-butylazetidin-3-yl)-3,6-diazabicyclo[3.1.1]heptane
CID 171445186
1-tert-butylazetidine-3-thiol;methane
CID 157446837
2-tert-butyl-5-[1-(1-tert-butylazetidin-3-yl)azetidin-3-yl]-2,5-diazabicyclo[2.2.1]heptane
CID 172511709
1,3,5-tritert-butylpiperidine
CID 118013533
(1R,5S)-3-tert-butyl-3-azabicyclo[3.2.1]octane
CID 169076055
1-tert-butyl-3-N,5-N-dimethylpiperidine-3,5-diamine
CID 89335604
1-tert-butylpyrrolidine-3,4-diamine
CID 89335821
(3R,5R)-1-(1-tert-butylazetidin-3-yl)-5-methylpyrrolidin-3-ol
CID 167292030
1-tert-butyl-4-methylpyrrolidin-3-ol
CID 58311491
2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;ethane
CID 161246587
(3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 58968201
1-(1-tert-butylazetidin-3-yl)-4,4-dimethylpiperidine
CID 166567337

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-sulfanyl-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-tert-butyl-6-sulfanyl-3,6-diazabicyclo[3.1.1]heptane (CID 167027579) is 3-tert-butyl-6-sulfanyl-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-tert-butyl-6-sulfanyl-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-tert-butyl-6-sulfanyl-3,6-diazabicyclo[3.1.1]heptane is CC(C)(C)N1CC2CC(C1)N2S.
What is the InChIKey of 3-tert-butyl-6-sulfanyl-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is XHOXKPWTVOUSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-9(2,3)10-5-7-4-8(6-10)11(7)12/h7-8,12H,4-6H2,1-3H3.
What are the key properties of 3-tert-butyl-6-sulfanyl-3,6-diazabicyclo[3.1.1]heptane?
3-tert-butyl-6-sulfanyl-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 186.32 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-sulfanyl-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 167027579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).