methyl 2-[(1R,5S,6R)-6-methyl-4-oxo-2-thiabicyclo[3.1.0]hexan-6-yl]acetate

C9H12O3S — CID 66908431

IUPACmethyl 2-[(1R,5S,6R)-6-methyl-4-oxo-2-thiabicyclo[3.1.0]hexan-6-yl]acetate
SMILESCOC(=O)C[C@@]1(C)[C@@H]2SCC(=O)[C@@H]21
InChIInChI=1S/C9H12O3S/c1-9(3-6(11)12-2)7-5(10)4-13-8(7)9/h7-8H,3-4H2,1-2H3/t7-,8+,9+/m0/s1
InChIKeyACZBWTZHHPXCAL-DJLDLDEBSA-N
MW200.26 g/mol
LogP0.87
Rot. Bonds2

About methyl 2-[(1R,5S,6R)-6-methyl-4-oxo-2-thiabicyclo[3.1.0]hexan-6-yl]acetate

methyl 2-[(1R,5S,6R)-6-methyl-4-oxo-2-thiabicyclo[3.1.0]hexan-6-yl]acetate (PubChem CID 66908431) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is methyl 2-[(1R,5S,6R)-6-methyl-4-oxo-2-thiabicyclo[3.1.0]hexan-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,5S,6R)-6-methyl-4-oxo-2-thiabicyclo[3.1.0]hexan-6-yl]acetate
PubChem CID66908431
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Namemethyl 2-[(1R,5S,6R)-6-methyl-4-oxo-2-thiabicyclo[3.1.0]hexan-6-yl]acetate
SMILESCOC(=O)C[C@@]1(C)[C@@H]2SCC(=O)[C@@H]21
InChIInChI=1S/C9H12O3S/c1-9(3-6(11)12-2)7-5(10)4-13-8(7)9/h7-8H,3-4H2,1-2H3/t7-,8+,9+/m0/s1
InChIKeyACZBWTZHHPXCAL-DJLDLDEBSA-N
XLogP0.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(1R,5S,6R)-6-methyl-4-oxo-2-thiabicyclo[3.1.0]hexan-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,5S,6R)-6-methyl-4-oxo-2-thiabicyclo[3.1.0]hexan-6-yl]acetate?
The IUPAC name of methyl 2-[(1R,5S,6R)-6-methyl-4-oxo-2-thiabicyclo[3.1.0]hexan-6-yl]acetate (CID 66908431) is methyl 2-[(1R,5S,6R)-6-methyl-4-oxo-2-thiabicyclo[3.1.0]hexan-6-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,5S,6R)-6-methyl-4-oxo-2-thiabicyclo[3.1.0]hexan-6-yl]acetate?
The canonical SMILES for methyl 2-[(1R,5S,6R)-6-methyl-4-oxo-2-thiabicyclo[3.1.0]hexan-6-yl]acetate is COC(=O)C[C@@]1(C)[C@@H]2SCC(=O)[C@@H]21.
What is the InChIKey of methyl 2-[(1R,5S,6R)-6-methyl-4-oxo-2-thiabicyclo[3.1.0]hexan-6-yl]acetate?
The InChIKey is ACZBWTZHHPXCAL-DJLDLDEBSA-N. The full InChI is InChI=1S/C9H12O3S/c1-9(3-6(11)12-2)7-5(10)4-13-8(7)9/h7-8H,3-4H2,1-2H3/t7-,8+,9+/m0/s1.
What are the key properties of methyl 2-[(1R,5S,6R)-6-methyl-4-oxo-2-thiabicyclo[3.1.0]hexan-6-yl]acetate?
methyl 2-[(1R,5S,6R)-6-methyl-4-oxo-2-thiabicyclo[3.1.0]hexan-6-yl]acetate has a molecular weight of 200.26 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,5S,6R)-6-methyl-4-oxo-2-thiabicyclo[3.1.0]hexan-6-yl]acetate is sourced from PubChem (CID 66908431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).