(1S,5R)-6-methyl-3-thia-6-azabicyclo[3.1.1]heptane

C6H11NS — CID 135182057

IUPAC(1S,5R)-6-methyl-3-thia-6-azabicyclo[3.1.1]heptane
SMILESCN1[C@@H]2CSC[C@H]1C2
InChIInChI=1S/C6H11NS/c1-7-5-2-6(7)4-8-3-5/h5-6H,2-4H2,1H3/t5-,6+
InChIKeyUYKSDLMGKPNHAS-OLQVQODUSA-N
MW129.23 g/mol
LogP0.81
Rot. Bonds

About (1S,5R)-6-methyl-3-thia-6-azabicyclo[3.1.1]heptane

(1S,5R)-6-methyl-3-thia-6-azabicyclo[3.1.1]heptane (PubChem CID 135182057) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is (1S,5R)-6-methyl-3-thia-6-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1S,5R)-6-methyl-3-thia-6-azabicyclo[3.1.1]heptane
PubChem CID135182057
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Name(1S,5R)-6-methyl-3-thia-6-azabicyclo[3.1.1]heptane
SMILESCN1[C@@H]2CSC[C@H]1C2
InChIInChI=1S/C6H11NS/c1-7-5-2-6(7)4-8-3-5/h5-6H,2-4H2,1H3/t5-,6+
InChIKeyUYKSDLMGKPNHAS-OLQVQODUSA-N
XLogP0.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-methyl-3-thia-6-azabicyclo[3.1.1]heptane?
The IUPAC name of (1S,5R)-6-methyl-3-thia-6-azabicyclo[3.1.1]heptane (CID 135182057) is (1S,5R)-6-methyl-3-thia-6-azabicyclo[3.1.1]heptane.
What is the SMILES notation for (1S,5R)-6-methyl-3-thia-6-azabicyclo[3.1.1]heptane?
The canonical SMILES for (1S,5R)-6-methyl-3-thia-6-azabicyclo[3.1.1]heptane is CN1[C@@H]2CSC[C@H]1C2.
What is the InChIKey of (1S,5R)-6-methyl-3-thia-6-azabicyclo[3.1.1]heptane?
The InChIKey is UYKSDLMGKPNHAS-OLQVQODUSA-N. The full InChI is InChI=1S/C6H11NS/c1-7-5-2-6(7)4-8-3-5/h5-6H,2-4H2,1H3/t5-,6+.
What are the key properties of (1S,5R)-6-methyl-3-thia-6-azabicyclo[3.1.1]heptane?
(1S,5R)-6-methyl-3-thia-6-azabicyclo[3.1.1]heptane has a molecular weight of 129.23 g/mol, XLogP of 0.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-methyl-3-thia-6-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 135182057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).