(2S)-2-(methylsulfanyloxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one

C8H14N2O2S — CID 146362149

IUPAC(2S)-2-(methylsulfanyloxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESCSOC[C@@H]1CCC2CN1C(=O)N2
InChIInChI=1S/C8H14N2O2S/c1-13-12-5-7-3-2-6-4-10(7)8(11)9-6/h6-7H,2-5H2,1H3,(H,9,11)/t6?,7-/m0/s1
InChIKeyCITGRTCZQSMEAB-MLWJPKLSSA-N
MW202.28 g/mol
LogP0.84
Rot. Bonds3

About (2S)-2-(methylsulfanyloxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one

(2S)-2-(methylsulfanyloxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 146362149) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is (2S)-2-(methylsulfanyloxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2S)-2-(methylsulfanyloxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID146362149
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Name(2S)-2-(methylsulfanyloxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESCSOC[C@@H]1CCC2CN1C(=O)N2
InChIInChI=1S/C8H14N2O2S/c1-13-12-5-7-3-2-6-4-10(7)8(11)9-6/h6-7H,2-5H2,1H3,(H,9,11)/t6?,7-/m0/s1
InChIKeyCITGRTCZQSMEAB-MLWJPKLSSA-N
XLogP0.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylsulfanyloxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2S)-2-(methylsulfanyloxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one (CID 146362149) is (2S)-2-(methylsulfanyloxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2S)-2-(methylsulfanyloxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2S)-2-(methylsulfanyloxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one is CSOC[C@@H]1CCC2CN1C(=O)N2.
What is the InChIKey of (2S)-2-(methylsulfanyloxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is CITGRTCZQSMEAB-MLWJPKLSSA-N. The full InChI is InChI=1S/C8H14N2O2S/c1-13-12-5-7-3-2-6-4-10(7)8(11)9-6/h6-7H,2-5H2,1H3,(H,9,11)/t6?,7-/m0/s1.
What are the key properties of (2S)-2-(methylsulfanyloxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
(2S)-2-(methylsulfanyloxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 202.28 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylsulfanyloxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 146362149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).