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

C9H14O4S — CID 21276506

IUPACmethyl 9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate
SMILESCOC(=O)C1(C)CSCC12OCCO2
InChIInChI=1S/C9H14O4S/c1-8(7(10)11-2)5-14-6-9(8)12-3-4-13-9/h3-6H2,1-2H3
InChIKeyKOTVHHKNURPGBY-UHFFFAOYSA-N
MW218.27 g/mol
LogP0.66
Rot. Bonds1

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

methyl 9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate (PubChem CID 21276506) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is methyl 9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate.

Molecular Properties

Compound Namemethyl 9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate
PubChem CID21276506
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Namemethyl 9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate
SMILESCOC(=O)C1(C)CSCC12OCCO2
InChIInChI=1S/C9H14O4S/c1-8(7(10)11-2)5-14-6-9(8)12-3-4-13-9/h3-6H2,1-2H3
InChIKeyKOTVHHKNURPGBY-UHFFFAOYSA-N
XLogP0.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate?
The IUPAC name of methyl 9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate (CID 21276506) is methyl 9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate.
What is the SMILES notation for methyl 9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate?
The canonical SMILES for methyl 9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate is COC(=O)C1(C)CSCC12OCCO2.
What is the InChIKey of methyl 9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate?
The InChIKey is KOTVHHKNURPGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-8(7(10)11-2)5-14-6-9(8)12-3-4-13-9/h3-6H2,1-2H3.
What are the key properties of methyl 9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate?
methyl 9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate has a molecular weight of 218.27 g/mol, XLogP of 0.66, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate is sourced from PubChem (CID 21276506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).