ethyl (1R,5S,6S)-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylate

C8H10O3S — CID 10487788

IUPACethyl (1R,5S,6S)-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2SCC(=O)[C@@H]21
InChIInChI=1S/C8H10O3S/c1-2-11-8(10)6-5-4(9)3-12-7(5)6/h5-7H,2-3H2,1H3/t5-,6-,7-/m1/s1
InChIKeyKMDNAMRKHPLLTR-FSDSQADBSA-N
MW186.23 g/mol
LogP0.48
Rot. Bonds2

About ethyl (1R,5S,6S)-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylate

ethyl (1R,5S,6S)-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 10487788) has the molecular formula C8H10O3S and a molecular weight of 186.23 g/mol. Its IUPAC name is ethyl (1R,5S,6S)-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S,6S)-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID10487788
Molecular FormulaC8H10O3S
Molecular Weight186.23 g/mol
Exact Mass186.04
IUPAC Nameethyl (1R,5S,6S)-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2SCC(=O)[C@@H]21
InChIInChI=1S/C8H10O3S/c1-2-11-8(10)6-5-4(9)3-12-7(5)6/h5-7H,2-3H2,1H3/t5-,6-,7-/m1/s1
InChIKeyKMDNAMRKHPLLTR-FSDSQADBSA-N
XLogP0.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (1R,2S,5S,6S)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 11041394
ethyl (1S,5R,6R)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 169274214
ethyl 3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 66727794
ethyl thiirane-2-carboxylate
CID 12518686
ethyl (2S)-3-oxothiane-2-carboxylate
CID 86316924
ethyl 3-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 67718407
ethyl 2,3-dioxocyclopentane-1-carboxylate
CID 130026867
diethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate
CID 121013896
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
ethyl 2,4-dioxocyclohexane-1-carboxylate
CID 14961841

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S,6S)-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl (1R,5S,6S)-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylate (CID 10487788) is ethyl (1R,5S,6S)-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl (1R,5S,6S)-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl (1R,5S,6S)-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)[C@H]1[C@@H]2SCC(=O)[C@@H]21.
What is the InChIKey of ethyl (1R,5S,6S)-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is KMDNAMRKHPLLTR-FSDSQADBSA-N. The full InChI is InChI=1S/C8H10O3S/c1-2-11-8(10)6-5-4(9)3-12-7(5)6/h5-7H,2-3H2,1H3/t5-,6-,7-/m1/s1.
What are the key properties of ethyl (1R,5S,6S)-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylate?
ethyl (1R,5S,6S)-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 186.23 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S,6S)-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 10487788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).