(6S)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

C8H7NO3S2 — CID 88730416

IUPAC(6S)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
SMILESO=C(O)C1=CN2C(=O)C(C=S)[C@@H]2SC1
InChIInChI=1S/C8H7NO3S2/c10-6-5(2-13)7-9(6)1-4(3-14-7)8(11)12/h1-2,5,7H,3H2,(H,11,12)/t5?,7-/m0/s1
InChIKeySTPMAAIHINJZIS-MSZQBOFLSA-N
MW229.28 g/mol
LogP0.49
Rot. Bonds2

About (6S)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

(6S)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (PubChem CID 88730416) has the molecular formula C8H7NO3S2 and a molecular weight of 229.28 g/mol. Its IUPAC name is (6S)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
PubChem CID88730416
Molecular FormulaC8H7NO3S2
Molecular Weight229.28 g/mol
Exact Mass228.99
IUPAC Name(6S)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
SMILESO=C(O)C1=CN2C(=O)C(C=S)[C@@H]2SC1
InChIInChI=1S/C8H7NO3S2/c10-6-5(2-13)7-9(6)1-4(3-14-7)8(11)12/h1-2,5,7H,3H2,(H,11,12)/t5?,7-/m0/s1
InChIKeySTPMAAIHINJZIS-MSZQBOFLSA-N
XLogP0.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The IUPAC name of (6S)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (CID 88730416) is (6S)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.
What is the SMILES notation for (6S)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The canonical SMILES for (6S)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is O=C(O)C1=CN2C(=O)C(C=S)[C@@H]2SC1.
What is the InChIKey of (6S)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The InChIKey is STPMAAIHINJZIS-MSZQBOFLSA-N. The full InChI is InChI=1S/C8H7NO3S2/c10-6-5(2-13)7-9(6)1-4(3-14-7)8(11)12/h1-2,5,7H,3H2,(H,11,12)/t5?,7-/m0/s1.
What are the key properties of (6S)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
(6S)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid has a molecular weight of 229.28 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is sourced from PubChem (CID 88730416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).