6-ethyl-2-methyl-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-en-7-one

C12H19NOS — CID 163743322

IUPAC6-ethyl-2-methyl-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESCCCSC1=C(C)N2C(=O)C(CC)C2C1
InChIInChI=1S/C12H19NOS/c1-4-6-15-11-7-10-9(5-2)12(14)13(10)8(11)3/h9-10H,4-7H2,1-3H3
InChIKeyLJQZDOLZXJHFKP-UHFFFAOYSA-N
MW225.36 g/mol
LogP3.00
Rot. Bonds4

About 6-ethyl-2-methyl-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-en-7-one

6-ethyl-2-methyl-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-en-7-one (PubChem CID 163743322) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 6-ethyl-2-methyl-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-en-7-one.

Molecular Properties

Compound Name6-ethyl-2-methyl-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-en-7-one
PubChem CID163743322
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name6-ethyl-2-methyl-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESCCCSC1=C(C)N2C(=O)C(CC)C2C1
InChIInChI=1S/C12H19NOS/c1-4-6-15-11-7-10-9(5-2)12(14)13(10)8(11)3/h9-10H,4-7H2,1-3H3
InChIKeyLJQZDOLZXJHFKP-UHFFFAOYSA-N
XLogP3.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-methyl-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-en-7-one?
The IUPAC name of 6-ethyl-2-methyl-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-en-7-one (CID 163743322) is 6-ethyl-2-methyl-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-en-7-one.
What is the SMILES notation for 6-ethyl-2-methyl-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-en-7-one?
The canonical SMILES for 6-ethyl-2-methyl-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-en-7-one is CCCSC1=C(C)N2C(=O)C(CC)C2C1.
What is the InChIKey of 6-ethyl-2-methyl-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-en-7-one?
The InChIKey is LJQZDOLZXJHFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-4-6-15-11-7-10-9(5-2)12(14)13(10)8(11)3/h9-10H,4-7H2,1-3H3.
What are the key properties of 6-ethyl-2-methyl-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-en-7-one?
6-ethyl-2-methyl-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-en-7-one has a molecular weight of 225.36 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-methyl-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-en-7-one is sourced from PubChem (CID 163743322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).