methyl 8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate

C9H14O3S — CID 171936315

IUPACmethyl 8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)C1CC2CCC(C1)S2=O
InChIInChI=1S/C9H14O3S/c1-12-9(10)6-4-7-2-3-8(5-6)13(7)11/h6-8H,2-5H2,1H3
InChIKeyIQMJNJVQRFOBBR-UHFFFAOYSA-N
MW202.27 g/mol
LogP0.85
Rot. Bonds1

About methyl 8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate

methyl 8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 171936315) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is methyl 8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate
PubChem CID171936315
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Namemethyl 8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)C1CC2CCC(C1)S2=O
InChIInChI=1S/C9H14O3S/c1-12-9(10)6-4-7-2-3-8(5-6)13(7)11/h6-8H,2-5H2,1H3
InChIKeyIQMJNJVQRFOBBR-UHFFFAOYSA-N
XLogP0.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

cyclopropyl-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171939007
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
methyl 3-(methylamino)cyclobutane-1-carboxylate
CID 122164415
methyl 3-(dimethylamino)cyclobutane-1-carboxylate
CID 90410277
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23444132
dimethyl (3R)-5-acetylcyclohexane-1,3-dicarboxylate
CID 135297796
methyl (2R,3aR,5S,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate
CID 124857523
trimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate
CID 12616208
methyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 13173315
methyl 3-propylcyclobutane-1-carboxylate
CID 97034582
3-methoxy-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one
CID 171938202

Frequently Asked Questions

What is the IUPAC name of methyl 8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of methyl 8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate (CID 171936315) is methyl 8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for methyl 8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for methyl 8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate is COC(=O)C1CC2CCC(C1)S2=O.
What is the InChIKey of methyl 8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is IQMJNJVQRFOBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-12-9(10)6-4-7-2-3-8(5-6)13(7)11/h6-8H,2-5H2,1H3.
What are the key properties of methyl 8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate?
methyl 8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 202.27 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 171936315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).