O-butyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate

C10H13NO2S2 — CID 154478041

IUPACO-butyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate
SMILESCCCCOC(=S)C1=CS[C@@H]2CC(=O)N12
InChIInChI=1S/C10H13NO2S2/c1-2-3-4-13-10(14)7-6-15-9-5-8(12)11(7)9/h6,9H,2-5H2,1H3/t9-/m1/s1
InChIKeyJSMGWDOYGMMTEG-SECBINFHSA-N
MW243.35 g/mol
LogP2.28
Rot. Bonds4

About O-butyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate

O-butyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate (PubChem CID 154478041) has the molecular formula C10H13NO2S2 and a molecular weight of 243.35 g/mol. Its IUPAC name is O-butyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate.

Molecular Properties

Compound NameO-butyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate
PubChem CID154478041
Molecular FormulaC10H13NO2S2
Molecular Weight243.35 g/mol
Exact Mass243.04
IUPAC NameO-butyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate
SMILESCCCCOC(=S)C1=CS[C@@H]2CC(=O)N12
InChIInChI=1S/C10H13NO2S2/c1-2-3-4-13-10(14)7-6-15-9-5-8(12)11(7)9/h6,9H,2-5H2,1H3/t9-/m1/s1
InChIKeyJSMGWDOYGMMTEG-SECBINFHSA-N
XLogP2.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze O-butyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

prop-2-enyl (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 54405156
3-butoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 174597223
butyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate
CID 122707194
butyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate
CID 138680436
butyl 4-(4-amino-2-oxopyrrolidin-1-yl)benzoate
CID 168699215
potassium (5S)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70530826
butyl 4-oxoazetidine-2-carboxylate
CID 70500424
(5R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70434528
bis(2-butoxycarbothioylcyclobutene-1-carbothioate);dimethyltin(2+)
CID 88799729
2-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxyacetic acid
CID 152568147
(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydroiodide
CID 131713478
butyl 3-propanoylazetidine-1-carboxylate
CID 150696398

Frequently Asked Questions

What is the IUPAC name of O-butyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate?
The IUPAC name of O-butyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate (CID 154478041) is O-butyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate.
What is the SMILES notation for O-butyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate?
The canonical SMILES for O-butyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate is CCCCOC(=S)C1=CS[C@@H]2CC(=O)N12.
What is the InChIKey of O-butyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate?
The InChIKey is JSMGWDOYGMMTEG-SECBINFHSA-N. The full InChI is InChI=1S/C10H13NO2S2/c1-2-3-4-13-10(14)7-6-15-9-5-8(12)11(7)9/h6,9H,2-5H2,1H3/t9-/m1/s1.
What are the key properties of O-butyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate?
O-butyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate has a molecular weight of 243.35 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-butyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate is sourced from PubChem (CID 154478041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).