methyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate

C8H12O4S — CID 15150363

IUPACmethyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate
SMILESCOC(=O)C1CSCC12OCCO2
InChIInChI=1S/C8H12O4S/c1-10-7(9)6-4-13-5-8(6)11-2-3-12-8/h6H,2-5H2,1H3
InChIKeyPHZMKLAUAQWOQJ-UHFFFAOYSA-N
MW204.25 g/mol
LogP0.27
Rot. Bonds1

About methyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate

methyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate (PubChem CID 15150363) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is methyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate.

Molecular Properties

Compound Namemethyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate
PubChem CID15150363
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Namemethyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate
SMILESCOC(=O)C1CSCC12OCCO2
InChIInChI=1S/C8H12O4S/c1-10-7(9)6-4-13-5-8(6)11-2-3-12-8/h6H,2-5H2,1H3
InChIKeyPHZMKLAUAQWOQJ-UHFFFAOYSA-N
XLogP0.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate?
The IUPAC name of methyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate (CID 15150363) is methyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate.
What is the SMILES notation for methyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate?
The canonical SMILES for methyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate is COC(=O)C1CSCC12OCCO2.
What is the InChIKey of methyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate?
The InChIKey is PHZMKLAUAQWOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S/c1-10-7(9)6-4-13-5-8(6)11-2-3-12-8/h6H,2-5H2,1H3.
What are the key properties of methyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate?
methyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate has a molecular weight of 204.25 g/mol, XLogP of 0.27, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate is sourced from PubChem (CID 15150363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).