methyl 9-methylsulfanyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate

C10H16O4S — CID 121215777

IUPACmethyl 9-methylsulfanyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate
SMILESCOC(=O)C1(SC)CCCC12OCCO2
InChIInChI=1S/C10H16O4S/c1-12-8(11)9(15-2)4-3-5-10(9)13-6-7-14-10/h3-7H2,1-2H3
InChIKeyHYJXEJLETMUCMR-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.19
Rot. Bonds2

About methyl 9-methylsulfanyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate

methyl 9-methylsulfanyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate (PubChem CID 121215777) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is methyl 9-methylsulfanyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate.

Molecular Properties

Compound Namemethyl 9-methylsulfanyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate
PubChem CID121215777
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Namemethyl 9-methylsulfanyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate
SMILESCOC(=O)C1(SC)CCCC12OCCO2
InChIInChI=1S/C10H16O4S/c1-12-8(11)9(15-2)4-3-5-10(9)13-6-7-14-10/h3-7H2,1-2H3
InChIKeyHYJXEJLETMUCMR-UHFFFAOYSA-N
XLogP1.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 1,4-dioxaspiro[4.4]nonane-6-carboxylate
CID 10536021
Ethyl 10-ethyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate
CID 172612205
ethyl (9R)-1,4-dioxaspiro[4.4]nonane-9-carboxylate
CID 124413011
ethyl (9S)-1,4-dioxaspiro[4.4]nonane-9-carboxylate
CID 124413012

Frequently Asked Questions

What is the IUPAC name of methyl 9-methylsulfanyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate?
The IUPAC name of methyl 9-methylsulfanyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate (CID 121215777) is methyl 9-methylsulfanyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate.
What is the SMILES notation for methyl 9-methylsulfanyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate?
The canonical SMILES for methyl 9-methylsulfanyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate is COC(=O)C1(SC)CCCC12OCCO2.
What is the InChIKey of methyl 9-methylsulfanyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate?
The InChIKey is HYJXEJLETMUCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c1-12-8(11)9(15-2)4-3-5-10(9)13-6-7-14-10/h3-7H2,1-2H3.
What are the key properties of methyl 9-methylsulfanyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate?
methyl 9-methylsulfanyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate has a molecular weight of 232.30 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-methylsulfanyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate is sourced from PubChem (CID 121215777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).