(2R,3R)-1,4-diazabicyclo[2.2.2]octane-2,3-dithiol

C6H12N2S2 — CID 45099650

IUPAC(2R,3R)-1,4-diazabicyclo[2.2.2]octane-2,3-dithiol
SMILESS[C@@H]1[C@@H](S)N2CCN1CC2
InChIInChI=1S/C6H12N2S2/c9-5-6(10)8-2-1-7(5)3-4-8/h5-6,9-10H,1-4H2/t5-,6-/m1/s1
InChIKeyPHTDWDSCSMAJQD-PHDIDXHHSA-N
MW176.31 g/mol
LogP0.13
Rot. Bonds

About (2R,3R)-1,4-diazabicyclo[2.2.2]octane-2,3-dithiol

(2R,3R)-1,4-diazabicyclo[2.2.2]octane-2,3-dithiol (PubChem CID 45099650) has the molecular formula C6H12N2S2 and a molecular weight of 176.31 g/mol. Its IUPAC name is (2R,3R)-1,4-diazabicyclo[2.2.2]octane-2,3-dithiol.

Molecular Properties

Compound Name(2R,3R)-1,4-diazabicyclo[2.2.2]octane-2,3-dithiol
PubChem CID45099650
Molecular FormulaC6H12N2S2
Molecular Weight176.31 g/mol
Exact Mass176.04
IUPAC Name(2R,3R)-1,4-diazabicyclo[2.2.2]octane-2,3-dithiol
SMILESS[C@@H]1[C@@H](S)N2CCN1CC2
InChIInChI=1S/C6H12N2S2/c9-5-6(10)8-2-1-7(5)3-4-8/h5-6,9-10H,1-4H2/t5-,6-/m1/s1
InChIKeyPHTDWDSCSMAJQD-PHDIDXHHSA-N
XLogP0.13
TPSA6.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1,4-diazabicyclo[2.2.2]octane-2,3-dithiol?
The IUPAC name of (2R,3R)-1,4-diazabicyclo[2.2.2]octane-2,3-dithiol (CID 45099650) is (2R,3R)-1,4-diazabicyclo[2.2.2]octane-2,3-dithiol.
What is the SMILES notation for (2R,3R)-1,4-diazabicyclo[2.2.2]octane-2,3-dithiol?
The canonical SMILES for (2R,3R)-1,4-diazabicyclo[2.2.2]octane-2,3-dithiol is S[C@@H]1[C@@H](S)N2CCN1CC2.
What is the InChIKey of (2R,3R)-1,4-diazabicyclo[2.2.2]octane-2,3-dithiol?
The InChIKey is PHTDWDSCSMAJQD-PHDIDXHHSA-N. The full InChI is InChI=1S/C6H12N2S2/c9-5-6(10)8-2-1-7(5)3-4-8/h5-6,9-10H,1-4H2/t5-,6-/m1/s1.
What are the key properties of (2R,3R)-1,4-diazabicyclo[2.2.2]octane-2,3-dithiol?
(2R,3R)-1,4-diazabicyclo[2.2.2]octane-2,3-dithiol has a molecular weight of 176.31 g/mol, XLogP of 0.13, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1,4-diazabicyclo[2.2.2]octane-2,3-dithiol is sourced from PubChem (CID 45099650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).