4,6-dimethyl-1-phenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one

C12H13NOS — CID 14869285

IUPAC4,6-dimethyl-1-phenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one
SMILESCN1C(=O)C2(C)CSC12c1ccccc1
InChIInChI=1S/C12H13NOS/c1-11-8-15-12(11,13(2)10(11)14)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyYWQDELYBLRRYMB-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.06
Rot. Bonds1

About 4,6-dimethyl-1-phenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one

4,6-dimethyl-1-phenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one (PubChem CID 14869285) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 4,6-dimethyl-1-phenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one.

Molecular Properties

Compound Name4,6-dimethyl-1-phenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one
PubChem CID14869285
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name4,6-dimethyl-1-phenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one
SMILESCN1C(=O)C2(C)CSC12c1ccccc1
InChIInChI=1S/C12H13NOS/c1-11-8-15-12(11,13(2)10(11)14)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyYWQDELYBLRRYMB-UHFFFAOYSA-N
XLogP2.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-1-phenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one?
The IUPAC name of 4,6-dimethyl-1-phenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one (CID 14869285) is 4,6-dimethyl-1-phenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one.
What is the SMILES notation for 4,6-dimethyl-1-phenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one?
The canonical SMILES for 4,6-dimethyl-1-phenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one is CN1C(=O)C2(C)CSC12c1ccccc1.
What is the InChIKey of 4,6-dimethyl-1-phenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one?
The InChIKey is YWQDELYBLRRYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-11-8-15-12(11,13(2)10(11)14)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3.
What are the key properties of 4,6-dimethyl-1-phenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one?
4,6-dimethyl-1-phenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one has a molecular weight of 219.31 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-1-phenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one is sourced from PubChem (CID 14869285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).