(1R,4S,5R)-4-methyl-1-thiophen-2-yl-3-azabicyclo[3.1.0]hexane

C10H13NS — CID 44561211

IUPAC(1R,4S,5R)-4-methyl-1-thiophen-2-yl-3-azabicyclo[3.1.0]hexane
SMILESC[C@@H]1NC[C@@]2(c3cccs3)C[C@@H]12
InChIInChI=1S/C10H13NS/c1-7-8-5-10(8,6-11-7)9-3-2-4-12-9/h2-4,7-8,11H,5-6H2,1H3/t7-,8-,10-/m0/s1
InChIKeyBQORSRVGJSQEKY-NRPADANISA-N
MW179.29 g/mol
LogP2.00
Rot. Bonds1

About (1R,4S,5R)-4-methyl-1-thiophen-2-yl-3-azabicyclo[3.1.0]hexane

(1R,4S,5R)-4-methyl-1-thiophen-2-yl-3-azabicyclo[3.1.0]hexane (PubChem CID 44561211) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is (1R,4S,5R)-4-methyl-1-thiophen-2-yl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,4S,5R)-4-methyl-1-thiophen-2-yl-3-azabicyclo[3.1.0]hexane
PubChem CID44561211
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name(1R,4S,5R)-4-methyl-1-thiophen-2-yl-3-azabicyclo[3.1.0]hexane
SMILESC[C@@H]1NC[C@@]2(c3cccs3)C[C@@H]12
InChIInChI=1S/C10H13NS/c1-7-8-5-10(8,6-11-7)9-3-2-4-12-9/h2-4,7-8,11H,5-6H2,1H3/t7-,8-,10-/m0/s1
InChIKeyBQORSRVGJSQEKY-NRPADANISA-N
XLogP2.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-4-methyl-1-thiophen-2-yl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,4S,5R)-4-methyl-1-thiophen-2-yl-3-azabicyclo[3.1.0]hexane (CID 44561211) is (1R,4S,5R)-4-methyl-1-thiophen-2-yl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,4S,5R)-4-methyl-1-thiophen-2-yl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,4S,5R)-4-methyl-1-thiophen-2-yl-3-azabicyclo[3.1.0]hexane is C[C@@H]1NC[C@@]2(c3cccs3)C[C@@H]12.
What is the InChIKey of (1R,4S,5R)-4-methyl-1-thiophen-2-yl-3-azabicyclo[3.1.0]hexane?
The InChIKey is BQORSRVGJSQEKY-NRPADANISA-N. The full InChI is InChI=1S/C10H13NS/c1-7-8-5-10(8,6-11-7)9-3-2-4-12-9/h2-4,7-8,11H,5-6H2,1H3/t7-,8-,10-/m0/s1.
What are the key properties of (1R,4S,5R)-4-methyl-1-thiophen-2-yl-3-azabicyclo[3.1.0]hexane?
(1R,4S,5R)-4-methyl-1-thiophen-2-yl-3-azabicyclo[3.1.0]hexane has a molecular weight of 179.29 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-4-methyl-1-thiophen-2-yl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 44561211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).