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

C8H10O3S — CID 67560886

IUPACmethyl 2-[(1S,5S,6R)-4-oxo-2-thiabicyclo[3.1.0]hexan-6-yl]acetate
SMILESCOC(=O)C[C@H]1[C@@H]2SCC(=O)[C@H]12
InChIInChI=1S/C8H10O3S/c1-11-6(10)2-4-7-5(9)3-12-8(4)7/h4,7-8H,2-3H2,1H3/t4-,7+,8+/m1/s1
InChIKeyQTPZNKRBSFZXDE-WDZBIPAOSA-N
MW186.23 g/mol
LogP0.48
Rot. Bonds2

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

methyl 2-[(1S,5S,6R)-4-oxo-2-thiabicyclo[3.1.0]hexan-6-yl]acetate (PubChem CID 67560886) has the molecular formula C8H10O3S and a molecular weight of 186.23 g/mol. Its IUPAC name is methyl 2-[(1S,5S,6R)-4-oxo-2-thiabicyclo[3.1.0]hexan-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,5S,6R)-4-oxo-2-thiabicyclo[3.1.0]hexan-6-yl]acetate
PubChem CID67560886
Molecular FormulaC8H10O3S
Molecular Weight186.23 g/mol
Exact Mass186.04
IUPAC Namemethyl 2-[(1S,5S,6R)-4-oxo-2-thiabicyclo[3.1.0]hexan-6-yl]acetate
SMILESCOC(=O)C[C@H]1[C@@H]2SCC(=O)[C@H]12
InChIInChI=1S/C8H10O3S/c1-11-6(10)2-4-7-5(9)3-12-8(4)7/h4,7-8H,2-3H2,1H3/t4-,7+,8+/m1/s1
InChIKeyQTPZNKRBSFZXDE-WDZBIPAOSA-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

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

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Related Compounds

Ethyl (1R,5S,6S)-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylate
CID 10487788
Methylthio-(3-oxocyclohexyl)acetic acid, methyl ester
CID 577605
Methyl 3-(2-methyl-3-oxothiolan-2-yl)propanoate
CID 76764561
Methyl 2-(2-acetylcyclopropyl)-2-(methylsulfanyl)propanoate
CID 18755537
Ethyl(6S)-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylate
CID 66902439
(6S)-1-ethyl-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid
CID 66902441
methyl 2-[(1R,5S,6R)-6-methyl-4-oxo-2-thiabicyclo[3.1.0]hexan-6-yl]acetate
CID 66908431
Methyl 2-(thiolan-2-yl)cyclopropane-1-carboxylate
CID 176838311
Methyl 2-(thiolan-3-yl)cyclopropane-1-carboxylate
CID 176838329
methyl 3-[(2S)-2-methyl-3-oxothiolan-2-yl]propanoate
CID 12996381
9-Propanoyl-7-oxa-1,4-dithiaspiro[4.5]decan-6-one
CID 13148503
Methyl 2-(methylsulfanyl)-3-(2-oxocyclohexyl)propanoate
CID 24977418

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,5S,6R)-4-oxo-2-thiabicyclo[3.1.0]hexan-6-yl]acetate?
The IUPAC name of methyl 2-[(1S,5S,6R)-4-oxo-2-thiabicyclo[3.1.0]hexan-6-yl]acetate (CID 67560886) is methyl 2-[(1S,5S,6R)-4-oxo-2-thiabicyclo[3.1.0]hexan-6-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,5S,6R)-4-oxo-2-thiabicyclo[3.1.0]hexan-6-yl]acetate?
The canonical SMILES for methyl 2-[(1S,5S,6R)-4-oxo-2-thiabicyclo[3.1.0]hexan-6-yl]acetate is COC(=O)C[C@H]1[C@@H]2SCC(=O)[C@H]12.
What is the InChIKey of methyl 2-[(1S,5S,6R)-4-oxo-2-thiabicyclo[3.1.0]hexan-6-yl]acetate?
The InChIKey is QTPZNKRBSFZXDE-WDZBIPAOSA-N. The full InChI is InChI=1S/C8H10O3S/c1-11-6(10)2-4-7-5(9)3-12-8(4)7/h4,7-8H,2-3H2,1H3/t4-,7+,8+/m1/s1.
What are the key properties of methyl 2-[(1S,5S,6R)-4-oxo-2-thiabicyclo[3.1.0]hexan-6-yl]acetate?
methyl 2-[(1S,5S,6R)-4-oxo-2-thiabicyclo[3.1.0]hexan-6-yl]acetate 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 methyl 2-[(1S,5S,6R)-4-oxo-2-thiabicyclo[3.1.0]hexan-6-yl]acetate is sourced from PubChem (CID 67560886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).