methyl 7,7-dibromo-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate

C10H12Br2O3S — CID 45357999

IUPACmethyl 7,7-dibromo-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate
SMILESCOC(=O)C1C2C(=O)C(Br)(Br)C2SC1(C)C
InChIInChI=1S/C10H12Br2O3S/c1-9(2)5(8(14)15-3)4-6(13)10(11,12)7(4)16-9/h4-5,7H,1-3H3
InChIKeyYLDRFALXIKERRY-UHFFFAOYSA-N
MW372.08 g/mol
LogP2.35
Rot. Bonds1

About methyl 7,7-dibromo-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate

methyl 7,7-dibromo-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate (PubChem CID 45357999) has the molecular formula C10H12Br2O3S and a molecular weight of 372.08 g/mol. Its IUPAC name is methyl 7,7-dibromo-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate.

Molecular Properties

Compound Namemethyl 7,7-dibromo-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate
PubChem CID45357999
Molecular FormulaC10H12Br2O3S
Molecular Weight372.08 g/mol
Exact Mass369.89
IUPAC Namemethyl 7,7-dibromo-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate
SMILESCOC(=O)C1C2C(=O)C(Br)(Br)C2SC1(C)C
InChIInChI=1S/C10H12Br2O3S/c1-9(2)5(8(14)15-3)4-6(13)10(11,12)7(4)16-9/h4-5,7H,1-3H3
InChIKeyYLDRFALXIKERRY-UHFFFAOYSA-N
XLogP2.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.08
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 7,7-dibromo-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7,7-dibromo-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate?
The IUPAC name of methyl 7,7-dibromo-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate (CID 45357999) is methyl 7,7-dibromo-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate.
What is the SMILES notation for methyl 7,7-dibromo-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate?
The canonical SMILES for methyl 7,7-dibromo-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate is COC(=O)C1C2C(=O)C(Br)(Br)C2SC1(C)C.
What is the InChIKey of methyl 7,7-dibromo-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate?
The InChIKey is YLDRFALXIKERRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Br2O3S/c1-9(2)5(8(14)15-3)4-6(13)10(11,12)7(4)16-9/h4-5,7H,1-3H3.
What are the key properties of methyl 7,7-dibromo-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate?
methyl 7,7-dibromo-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate has a molecular weight of 372.08 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7,7-dibromo-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate is sourced from PubChem (CID 45357999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).