(3S,5S)-3-methoxy-3-methyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one

C7H11NO2S — CID 67899882

IUPAC(3S,5S)-3-methoxy-3-methyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCO[C@]1(C)CN2C(=O)C[C@@H]2S1
InChIInChI=1S/C7H11NO2S/c1-7(10-2)4-8-5(9)3-6(8)11-7/h6H,3-4H2,1-2H3/t6-,7-/m0/s1
InChIKeyHBWBAUWRQUYKGC-BQBZGAKWSA-N
MW173.24 g/mol
LogP0.65
Rot. Bonds1

About (3S,5S)-3-methoxy-3-methyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one

(3S,5S)-3-methoxy-3-methyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 67899882) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is (3S,5S)-3-methoxy-3-methyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(3S,5S)-3-methoxy-3-methyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID67899882
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name(3S,5S)-3-methoxy-3-methyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCO[C@]1(C)CN2C(=O)C[C@@H]2S1
InChIInChI=1S/C7H11NO2S/c1-7(10-2)4-8-5(9)3-6(8)11-7/h6H,3-4H2,1-2H3/t6-,7-/m0/s1
InChIKeyHBWBAUWRQUYKGC-BQBZGAKWSA-N
XLogP0.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5R,6S)-6-methoxy-6-methyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 98617522
Methyl 7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12795876
methyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12795877
methyl (2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12795878
3,3-Dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 20269556
3-Methyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 20389591
3-Methoxy-3-methyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 21798181
(5S)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 22790358
6-Methoxy-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 23330377
(5S,6S)-6-methoxy-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 53640708
(5S)-spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,2'-oxirane]-7-one
CID 54178418
(5S)-3-methoxy-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 54242241

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-methoxy-3-methyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (3S,5S)-3-methoxy-3-methyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 67899882) is (3S,5S)-3-methoxy-3-methyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (3S,5S)-3-methoxy-3-methyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (3S,5S)-3-methoxy-3-methyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one is CO[C@]1(C)CN2C(=O)C[C@@H]2S1.
What is the InChIKey of (3S,5S)-3-methoxy-3-methyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is HBWBAUWRQUYKGC-BQBZGAKWSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-7(10-2)4-8-5(9)3-6(8)11-7/h6H,3-4H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of (3S,5S)-3-methoxy-3-methyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
(3S,5S)-3-methoxy-3-methyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 173.24 g/mol, XLogP of 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-methoxy-3-methyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 67899882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).