(5S)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C8H9NO3S — CID 54068356

IUPAC(5S)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)C(C)[C@@H]2S1
InChIInChI=1S/C8H9NO3S/c1-3-6(10)9-5(8(11)12)4(2)13-7(3)9/h3,7H,1-2H3,(H,11,12)/t3?,7-/m0/s1
InChIKeyMEQOGUDGTVJOFC-VYKKUULVSA-N
MW199.23 g/mol
LogP0.85
Rot. Bonds1

About (5S)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5S)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 54068356) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is (5S)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5S)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID54068356
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Name(5S)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)C(C)[C@@H]2S1
InChIInChI=1S/C8H9NO3S/c1-3-6(10)9-5(8(11)12)4(2)13-7(3)9/h3,7H,1-2H3,(H,11,12)/t3?,7-/m0/s1
InChIKeyMEQOGUDGTVJOFC-VYKKUULVSA-N
XLogP0.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5S)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 54068356) is (5S)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5S)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5S)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC1=C(C(=O)O)N2C(=O)C(C)[C@@H]2S1.
What is the InChIKey of (5S)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is MEQOGUDGTVJOFC-VYKKUULVSA-N. The full InChI is InChI=1S/C8H9NO3S/c1-3-6(10)9-5(8(11)12)4(2)13-7(3)9/h3,7H,1-2H3,(H,11,12)/t3?,7-/m0/s1.
What are the key properties of (5S)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5S)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 199.23 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 54068356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).