(5S)-7-thia-2,4-diazabicyclo[3.3.1]nonan-3-one

C6H10N2OS — CID 163805028

IUPAC(5S)-7-thia-2,4-diazabicyclo[3.3.1]nonan-3-one
SMILESO=C1NC2CSC[C@H](C2)N1
InChIInChI=1S/C6H10N2OS/c9-6-7-4-1-5(8-6)3-10-2-4/h4-5H,1-3H2,(H2,7,8,9)/t4-,5?/m0/s1
InChIKeyNIHLBZGFUIMNDC-ROLXFIACSA-N
MW158.23 g/mol
LogP0.17
Rot. Bonds

About (5S)-7-thia-2,4-diazabicyclo[3.3.1]nonan-3-one

(5S)-7-thia-2,4-diazabicyclo[3.3.1]nonan-3-one (PubChem CID 163805028) has the molecular formula C6H10N2OS and a molecular weight of 158.23 g/mol. Its IUPAC name is (5S)-7-thia-2,4-diazabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(5S)-7-thia-2,4-diazabicyclo[3.3.1]nonan-3-one
PubChem CID163805028
Molecular FormulaC6H10N2OS
Molecular Weight158.23 g/mol
Exact Mass158.05
IUPAC Name(5S)-7-thia-2,4-diazabicyclo[3.3.1]nonan-3-one
SMILESO=C1NC2CSC[C@H](C2)N1
InChIInChI=1S/C6H10N2OS/c9-6-7-4-1-5(8-6)3-10-2-4/h4-5H,1-3H2,(H2,7,8,9)/t4-,5?/m0/s1
InChIKeyNIHLBZGFUIMNDC-ROLXFIACSA-N
XLogP0.17
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.23
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-thia-2,4-diazabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (5S)-7-thia-2,4-diazabicyclo[3.3.1]nonan-3-one (CID 163805028) is (5S)-7-thia-2,4-diazabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (5S)-7-thia-2,4-diazabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (5S)-7-thia-2,4-diazabicyclo[3.3.1]nonan-3-one is O=C1NC2CSC[C@H](C2)N1.
What is the InChIKey of (5S)-7-thia-2,4-diazabicyclo[3.3.1]nonan-3-one?
The InChIKey is NIHLBZGFUIMNDC-ROLXFIACSA-N. The full InChI is InChI=1S/C6H10N2OS/c9-6-7-4-1-5(8-6)3-10-2-4/h4-5H,1-3H2,(H2,7,8,9)/t4-,5?/m0/s1.
What are the key properties of (5S)-7-thia-2,4-diazabicyclo[3.3.1]nonan-3-one?
(5S)-7-thia-2,4-diazabicyclo[3.3.1]nonan-3-one has a molecular weight of 158.23 g/mol, XLogP of 0.17, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-thia-2,4-diazabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 163805028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).