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

C8H7NO3S2 — CID 18602032

IUPACmethanethioyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate
SMILESO=C(OC=S)C1=CN2C(=O)C[C@@H]2SC1
InChIInChI=1S/C8H7NO3S2/c10-6-1-7-9(6)2-5(3-14-7)8(11)12-4-13/h2,4,7H,1,3H2/t7-/m0/s1
InChIKeyMTLYBQNXOYYAAL-ZETCQYMHSA-N
MW229.28 g/mol
LogP0.68
Rot. Bonds2

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

methanethioyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate (PubChem CID 18602032) has the molecular formula C8H7NO3S2 and a molecular weight of 229.28 g/mol. Its IUPAC name is methanethioyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate.

Molecular Properties

Compound Namemethanethioyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate
PubChem CID18602032
Molecular FormulaC8H7NO3S2
Molecular Weight229.28 g/mol
Exact Mass228.99
IUPAC Namemethanethioyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate
SMILESO=C(OC=S)C1=CN2C(=O)C[C@@H]2SC1
InChIInChI=1S/C8H7NO3S2/c10-6-1-7-9(6)2-5(3-14-7)8(11)12-4-13/h2,4,7H,1,3H2/t7-/m0/s1
InChIKeyMTLYBQNXOYYAAL-ZETCQYMHSA-N
XLogP0.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-Acetoxymethylcephem
CID 70057267
bromomethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate
CID 18602031
2-bromoethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate
CID 54271548
[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 54349687
[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl formate
CID 54491780
iodomethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate
CID 67936682
2-bromoethyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate
CID 70635468
[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl formate
CID 88716513
(6S)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 88730416
(8-Oxo-5-sulfinyl-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl acetate
CID 140340890
sodium;hydride;(6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 173388992
sodium (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate
CID 174272134

Frequently Asked Questions

What is the IUPAC name of methanethioyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate?
The IUPAC name of methanethioyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate (CID 18602032) is methanethioyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate.
What is the SMILES notation for methanethioyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate?
The canonical SMILES for methanethioyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate is O=C(OC=S)C1=CN2C(=O)C[C@@H]2SC1.
What is the InChIKey of methanethioyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate?
The InChIKey is MTLYBQNXOYYAAL-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H7NO3S2/c10-6-1-7-9(6)2-5(3-14-7)8(11)12-4-13/h2,4,7H,1,3H2/t7-/m0/s1.
What are the key properties of methanethioyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate?
methanethioyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate has a molecular weight of 229.28 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanethioyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate is sourced from PubChem (CID 18602032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).