(1S,6R)-9-(thian-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one

C12H20N2OS — CID 50973854

IUPAC(1S,6R)-9-(thian-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESO=C1C[C@H]2CC[C@@H](CN1)N2C1CCSCC1
InChIInChI=1S/C12H20N2OS/c15-12-7-10-1-2-11(8-13-12)14(10)9-3-5-16-6-4-9/h9-11H,1-8H2,(H,13,15)/t10-,11+/m1/s1
InChIKeyAUSRIMFAZLVZLZ-MNOVXSKESA-N
MW240.37 g/mol
LogP1.23
Rot. Bonds1

About (1S,6R)-9-(thian-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one

(1S,6R)-9-(thian-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one (PubChem CID 50973854) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is (1S,6R)-9-(thian-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name(1S,6R)-9-(thian-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one
PubChem CID50973854
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name(1S,6R)-9-(thian-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESO=C1C[C@H]2CC[C@@H](CN1)N2C1CCSCC1
InChIInChI=1S/C12H20N2OS/c15-12-7-10-1-2-11(8-13-12)14(10)9-3-5-16-6-4-9/h9-11H,1-8H2,(H,13,15)/t10-,11+/m1/s1
InChIKeyAUSRIMFAZLVZLZ-MNOVXSKESA-N
XLogP1.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-9-(thian-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
The IUPAC name of (1S,6R)-9-(thian-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one (CID 50973854) is (1S,6R)-9-(thian-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for (1S,6R)-9-(thian-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for (1S,6R)-9-(thian-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one is O=C1C[C@H]2CC[C@@H](CN1)N2C1CCSCC1.
What is the InChIKey of (1S,6R)-9-(thian-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
The InChIKey is AUSRIMFAZLVZLZ-MNOVXSKESA-N. The full InChI is InChI=1S/C12H20N2OS/c15-12-7-10-1-2-11(8-13-12)14(10)9-3-5-16-6-4-9/h9-11H,1-8H2,(H,13,15)/t10-,11+/m1/s1.
What are the key properties of (1S,6R)-9-(thian-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
(1S,6R)-9-(thian-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one has a molecular weight of 240.37 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-9-(thian-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 50973854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).