(1R,5S,8R)-1,8-dimethyl-3-azabicyclo[3.2.1]octane-2,4-dithione

C9H13NS2 — CID 45098963

IUPAC(1R,5S,8R)-1,8-dimethyl-3-azabicyclo[3.2.1]octane-2,4-dithione
SMILESC[C@@H]1[C@@H]2CC[C@@]1(C)C(=S)NC2=S
InChIInChI=1S/C9H13NS2/c1-5-6-3-4-9(5,2)8(12)10-7(6)11/h5-6H,3-4H2,1-2H3,(H,10,11,12)/t5-,6+,9-/m1/s1
InChIKeyXAAZHSUGIQNGKZ-QIOHGKGESA-N
MW199.34 g/mol
LogP2.30
Rot. Bonds

About (1R,5S,8R)-1,8-dimethyl-3-azabicyclo[3.2.1]octane-2,4-dithione

(1R,5S,8R)-1,8-dimethyl-3-azabicyclo[3.2.1]octane-2,4-dithione (PubChem CID 45098963) has the molecular formula C9H13NS2 and a molecular weight of 199.34 g/mol. Its IUPAC name is (1R,5S,8R)-1,8-dimethyl-3-azabicyclo[3.2.1]octane-2,4-dithione.

Molecular Properties

Compound Name(1R,5S,8R)-1,8-dimethyl-3-azabicyclo[3.2.1]octane-2,4-dithione
PubChem CID45098963
Molecular FormulaC9H13NS2
Molecular Weight199.34 g/mol
Exact Mass199.05
IUPAC Name(1R,5S,8R)-1,8-dimethyl-3-azabicyclo[3.2.1]octane-2,4-dithione
SMILESC[C@@H]1[C@@H]2CC[C@@]1(C)C(=S)NC2=S
InChIInChI=1S/C9H13NS2/c1-5-6-3-4-9(5,2)8(12)10-7(6)11/h5-6H,3-4H2,1-2H3,(H,10,11,12)/t5-,6+,9-/m1/s1
InChIKeyXAAZHSUGIQNGKZ-QIOHGKGESA-N
XLogP2.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,8R)-1,8-dimethyl-3-azabicyclo[3.2.1]octane-2,4-dithione?
The IUPAC name of (1R,5S,8R)-1,8-dimethyl-3-azabicyclo[3.2.1]octane-2,4-dithione (CID 45098963) is (1R,5S,8R)-1,8-dimethyl-3-azabicyclo[3.2.1]octane-2,4-dithione.
What is the SMILES notation for (1R,5S,8R)-1,8-dimethyl-3-azabicyclo[3.2.1]octane-2,4-dithione?
The canonical SMILES for (1R,5S,8R)-1,8-dimethyl-3-azabicyclo[3.2.1]octane-2,4-dithione is C[C@@H]1[C@@H]2CC[C@@]1(C)C(=S)NC2=S.
What is the InChIKey of (1R,5S,8R)-1,8-dimethyl-3-azabicyclo[3.2.1]octane-2,4-dithione?
The InChIKey is XAAZHSUGIQNGKZ-QIOHGKGESA-N. The full InChI is InChI=1S/C9H13NS2/c1-5-6-3-4-9(5,2)8(12)10-7(6)11/h5-6H,3-4H2,1-2H3,(H,10,11,12)/t5-,6+,9-/m1/s1.
What are the key properties of (1R,5S,8R)-1,8-dimethyl-3-azabicyclo[3.2.1]octane-2,4-dithione?
(1R,5S,8R)-1,8-dimethyl-3-azabicyclo[3.2.1]octane-2,4-dithione has a molecular weight of 199.34 g/mol, XLogP of 2.30, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8R)-1,8-dimethyl-3-azabicyclo[3.2.1]octane-2,4-dithione is sourced from PubChem (CID 45098963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).