4-[(1R,2S,5R,6R)-6-morpholin-4-yl-9-thiabicyclo[3.3.1]nonan-2-yl]morpholine

C16H28N2O2S — CID 23375781

IUPAC4-[(1R,2S,5R,6R)-6-morpholin-4-yl-9-thiabicyclo[3.3.1]nonan-2-yl]morpholine
SMILESC1CN([C@@H]2CC[C@H]3S[C@@H]2CC[C@@H]3N2CCOCC2)CCO1
InChIInChI=1S/C16H28N2O2S/c1-3-15-14(18-7-11-20-12-8-18)2-4-16(21-15)13(1)17-5-9-19-10-6-17/h13-16H,1-12H2/t13-,14+,15-,16-/m1/s1
InChIKeyAISSRCQTANXUHV-QKPAOTATSA-N
MW312.48 g/mol
LogP1.45
Rot. Bonds2

About 4-[(1R,2S,5R,6R)-6-morpholin-4-yl-9-thiabicyclo[3.3.1]nonan-2-yl]morpholine

4-[(1R,2S,5R,6R)-6-morpholin-4-yl-9-thiabicyclo[3.3.1]nonan-2-yl]morpholine (PubChem CID 23375781) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 4-[(1R,2S,5R,6R)-6-morpholin-4-yl-9-thiabicyclo[3.3.1]nonan-2-yl]morpholine.

Molecular Properties

Compound Name4-[(1R,2S,5R,6R)-6-morpholin-4-yl-9-thiabicyclo[3.3.1]nonan-2-yl]morpholine
PubChem CID23375781
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name4-[(1R,2S,5R,6R)-6-morpholin-4-yl-9-thiabicyclo[3.3.1]nonan-2-yl]morpholine
SMILESC1CN([C@@H]2CC[C@H]3S[C@@H]2CC[C@@H]3N2CCOCC2)CCO1
InChIInChI=1S/C16H28N2O2S/c1-3-15-14(18-7-11-20-12-8-18)2-4-16(21-15)13(1)17-5-9-19-10-6-17/h13-16H,1-12H2/t13-,14+,15-,16-/m1/s1
InChIKeyAISSRCQTANXUHV-QKPAOTATSA-N
XLogP1.45
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S,5R,6R)-6-morpholin-4-yl-9-thiabicyclo[3.3.1]nonan-2-yl]morpholine?
The IUPAC name of 4-[(1R,2S,5R,6R)-6-morpholin-4-yl-9-thiabicyclo[3.3.1]nonan-2-yl]morpholine (CID 23375781) is 4-[(1R,2S,5R,6R)-6-morpholin-4-yl-9-thiabicyclo[3.3.1]nonan-2-yl]morpholine.
What is the SMILES notation for 4-[(1R,2S,5R,6R)-6-morpholin-4-yl-9-thiabicyclo[3.3.1]nonan-2-yl]morpholine?
The canonical SMILES for 4-[(1R,2S,5R,6R)-6-morpholin-4-yl-9-thiabicyclo[3.3.1]nonan-2-yl]morpholine is C1CN([C@@H]2CC[C@H]3S[C@@H]2CC[C@@H]3N2CCOCC2)CCO1.
What is the InChIKey of 4-[(1R,2S,5R,6R)-6-morpholin-4-yl-9-thiabicyclo[3.3.1]nonan-2-yl]morpholine?
The InChIKey is AISSRCQTANXUHV-QKPAOTATSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-3-15-14(18-7-11-20-12-8-18)2-4-16(21-15)13(1)17-5-9-19-10-6-17/h13-16H,1-12H2/t13-,14+,15-,16-/m1/s1.
What are the key properties of 4-[(1R,2S,5R,6R)-6-morpholin-4-yl-9-thiabicyclo[3.3.1]nonan-2-yl]morpholine?
4-[(1R,2S,5R,6R)-6-morpholin-4-yl-9-thiabicyclo[3.3.1]nonan-2-yl]morpholine has a molecular weight of 312.48 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S,5R,6R)-6-morpholin-4-yl-9-thiabicyclo[3.3.1]nonan-2-yl]morpholine is sourced from PubChem (CID 23375781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).