ethyl (1S,3S,4S,5S)-3,7,7-trichloro-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate

C9H9Cl3O3S — CID 102391918

IUPACethyl (1S,3S,4S,5S)-3,7,7-trichloro-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C(=O)C(Cl)(Cl)[C@H]2S[C@H]1Cl
InChIInChI=1S/C9H9Cl3O3S/c1-2-15-8(14)4-3-5(13)9(11,12)6(3)16-7(4)10/h3-4,6-7H,2H2,1H3/t3-,4+,6-,7+/m0/s1
InChIKeyQBYBDGTZOFSGNL-VYFZPWGTSA-N
MW303.59 g/mol
LogP2.22
Rot. Bonds2

About ethyl (1S,3S,4S,5S)-3,7,7-trichloro-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate

ethyl (1S,3S,4S,5S)-3,7,7-trichloro-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate (PubChem CID 102391918) has the molecular formula C9H9Cl3O3S and a molecular weight of 303.59 g/mol. Its IUPAC name is ethyl (1S,3S,4S,5S)-3,7,7-trichloro-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3S,4S,5S)-3,7,7-trichloro-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate
PubChem CID102391918
Molecular FormulaC9H9Cl3O3S
Molecular Weight303.59 g/mol
Exact Mass301.93
IUPAC Nameethyl (1S,3S,4S,5S)-3,7,7-trichloro-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C(=O)C(Cl)(Cl)[C@H]2S[C@H]1Cl
InChIInChI=1S/C9H9Cl3O3S/c1-2-15-8(14)4-3-5(13)9(11,12)6(3)16-7(4)10/h3-4,6-7H,2H2,1H3/t3-,4+,6-,7+/m0/s1
InChIKeyQBYBDGTZOFSGNL-VYFZPWGTSA-N
XLogP2.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.59
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3S,4S,5S)-3,7,7-trichloro-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate?
The IUPAC name of ethyl (1S,3S,4S,5S)-3,7,7-trichloro-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate (CID 102391918) is ethyl (1S,3S,4S,5S)-3,7,7-trichloro-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate.
What is the SMILES notation for ethyl (1S,3S,4S,5S)-3,7,7-trichloro-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate?
The canonical SMILES for ethyl (1S,3S,4S,5S)-3,7,7-trichloro-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate is CCOC(=O)[C@@H]1[C@H]2C(=O)C(Cl)(Cl)[C@H]2S[C@H]1Cl.
What is the InChIKey of ethyl (1S,3S,4S,5S)-3,7,7-trichloro-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate?
The InChIKey is QBYBDGTZOFSGNL-VYFZPWGTSA-N. The full InChI is InChI=1S/C9H9Cl3O3S/c1-2-15-8(14)4-3-5(13)9(11,12)6(3)16-7(4)10/h3-4,6-7H,2H2,1H3/t3-,4+,6-,7+/m0/s1.
What are the key properties of ethyl (1S,3S,4S,5S)-3,7,7-trichloro-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate?
ethyl (1S,3S,4S,5S)-3,7,7-trichloro-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate has a molecular weight of 303.59 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3S,4S,5S)-3,7,7-trichloro-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate is sourced from PubChem (CID 102391918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).