methyl 3-oxo-8-thiabicyclo[3.2.1]octane-2-carboxylate

C9H12O3S — CID 57488774

IUPACmethyl 3-oxo-8-thiabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(=O)CC2CCC1S2
InChIInChI=1S/C9H12O3S/c1-12-9(11)8-6(10)4-5-2-3-7(8)13-5/h5,7-8H,2-4H2,1H3
InChIKeyYYLJGDDNRUQVSS-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.01
Rot. Bonds1

About methyl 3-oxo-8-thiabicyclo[3.2.1]octane-2-carboxylate

methyl 3-oxo-8-thiabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 57488774) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is methyl 3-oxo-8-thiabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-8-thiabicyclo[3.2.1]octane-2-carboxylate
PubChem CID57488774
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Namemethyl 3-oxo-8-thiabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(=O)CC2CCC1S2
InChIInChI=1S/C9H12O3S/c1-12-9(11)8-6(10)4-5-2-3-7(8)13-5/h5,7-8H,2-4H2,1H3
InChIKeyYYLJGDDNRUQVSS-UHFFFAOYSA-N
XLogP1.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Methyl 7-oxo-1,4-dithiaspiro[4.5]decane-8-carboxylate
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Dujbcnnyaxtafd-uhfffaoysa-
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Methyl 5-(4-methylpentan-2-yl)-4-oxothiolane-3-carboxylate
CID 11368549
Methyl 5-butyl-4-oxothiolane-3-carboxylate
CID 20472475
Methyl 4-ethyl-3-oxothiolane-2-carboxylate
CID 21262188
Methyl 4-methyl-3-oxothiane-2-carboxylate
CID 21519989
8-Propanoyl-6-oxa-2-thiaspiro[4.5]decane-7,9-dione
CID 53688264
Methyl 5-(5-methoxy-5-oxopentyl)-4-oxothiolane-3-carboxylate
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8-Butanoyl-6-oxa-2-thiaspiro[4.5]decane-7,9-dione
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CID 54391374

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-8-thiabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 3-oxo-8-thiabicyclo[3.2.1]octane-2-carboxylate (CID 57488774) is methyl 3-oxo-8-thiabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 3-oxo-8-thiabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 3-oxo-8-thiabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C(=O)CC2CCC1S2.
What is the InChIKey of methyl 3-oxo-8-thiabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is YYLJGDDNRUQVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-12-9(11)8-6(10)4-5-2-3-7(8)13-5/h5,7-8H,2-4H2,1H3.
What are the key properties of methyl 3-oxo-8-thiabicyclo[3.2.1]octane-2-carboxylate?
methyl 3-oxo-8-thiabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 200.26 g/mol, XLogP of 1.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-8-thiabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 57488774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).