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

C7H11NOS — CID 22790358

IUPAC(5S)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCC1(C)CN2C(=O)C[C@@H]2S1
InChIInChI=1S/C7H11NOS/c1-7(2)4-8-5(9)3-6(8)10-7/h6H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyQKMOGJIBUBHJRI-LURJTMIESA-N
MW157.24 g/mol
LogP1.07
Rot. Bonds

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

(5S)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 22790358) has the molecular formula C7H11NOS and a molecular weight of 157.24 g/mol. Its IUPAC name is (5S)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(5S)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID22790358
Molecular FormulaC7H11NOS
Molecular Weight157.24 g/mol
Exact Mass157.06
IUPAC Name(5S)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCC1(C)CN2C(=O)C[C@@H]2S1
InChIInChI=1S/C7H11NOS/c1-7(2)4-8-5(9)3-6(8)10-7/h6H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyQKMOGJIBUBHJRI-LURJTMIESA-N
XLogP1.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (5S)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 22790358) is (5S)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (5S)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (5S)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one is CC1(C)CN2C(=O)C[C@@H]2S1.
What is the InChIKey of (5S)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is QKMOGJIBUBHJRI-LURJTMIESA-N. The full InChI is InChI=1S/C7H11NOS/c1-7(2)4-8-5(9)3-6(8)10-7/h6H,3-4H2,1-2H3/t6-/m0/s1.
What are the key properties of (5S)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
(5S)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 157.24 g/mol, XLogP of 1.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 22790358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).