methyl 2-chloro-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate

C7H9ClO5S — CID 103354786

IUPACmethyl 2-chloro-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate
SMILESCOC(=O)C1(Cl)OC12CCS(=O)(=O)C2
InChIInChI=1S/C7H9ClO5S/c1-12-5(9)7(8)6(13-7)2-3-14(10,11)4-6/h2-4H2,1H3
InChIKeyPBDVFYGNSWHFMO-UHFFFAOYSA-N
MW240.66 g/mol
LogP-0.32
Rot. Bonds1

About methyl 2-chloro-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate

methyl 2-chloro-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate (PubChem CID 103354786) has the molecular formula C7H9ClO5S and a molecular weight of 240.66 g/mol. Its IUPAC name is methyl 2-chloro-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate
PubChem CID103354786
Molecular FormulaC7H9ClO5S
Molecular Weight240.66 g/mol
Exact Mass239.99
IUPAC Namemethyl 2-chloro-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate
SMILESCOC(=O)C1(Cl)OC12CCS(=O)(=O)C2
InChIInChI=1S/C7H9ClO5S/c1-12-5(9)7(8)6(13-7)2-3-14(10,11)4-6/h2-4H2,1H3
InChIKeyPBDVFYGNSWHFMO-UHFFFAOYSA-N
XLogP-0.32
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.66
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate
CID 66438710
methyl 2-chloro-1-oxaspiro[2.5]octane-2-carboxylate
CID 103354902
methyl 6-tert-butyl-2-chloro-1-oxaspiro[2.5]octane-2-carboxylate
CID 103354911
methyl 2-chloro-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate
CID 103354894
ethyl 6,6-dioxo-2-propyl-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate
CID 83046824
methyl 2-chloro-4,4-dimethyl-1-oxaspiro[2.6]nonane-2-carboxylate
CID 165447737
methyl 3-(cyclopropylmethylamino)-1,1-dioxothiolane-3-carboxylate
CID 63166297
methyl 1,1-dioxo-3-(prop-2-ynylamino)thiolane-3-carboxylate
CID 63166569
methyl 2-chloro-4,4-dimethyl-1-oxaspiro[2.4]heptane-2-carboxylate
CID 103354800
methyl 4-(difluoromethyl)-1,1-dioxothiane-4-carboxylate
CID 165476267
methyl 4-(2,2-dimethylpropyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate
CID 84816032
dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 14970965

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate?
The IUPAC name of methyl 2-chloro-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate (CID 103354786) is methyl 2-chloro-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate.
What is the SMILES notation for methyl 2-chloro-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate?
The canonical SMILES for methyl 2-chloro-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate is COC(=O)C1(Cl)OC12CCS(=O)(=O)C2.
What is the InChIKey of methyl 2-chloro-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate?
The InChIKey is PBDVFYGNSWHFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClO5S/c1-12-5(9)7(8)6(13-7)2-3-14(10,11)4-6/h2-4H2,1H3.
What are the key properties of methyl 2-chloro-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate?
methyl 2-chloro-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate has a molecular weight of 240.66 g/mol, XLogP of -0.32, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate is sourced from PubChem (CID 103354786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).