methyl 9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonane-3-carboxylate

C9H14O4S — CID 70396302

IUPACmethyl 9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonane-3-carboxylate
SMILESCOC(=O)C1COC2(CSCC2C)O1
InChIInChI=1S/C9H14O4S/c1-6-4-14-5-9(6)12-3-7(13-9)8(10)11-2/h6-7H,3-5H2,1-2H3
InChIKeyKRGKQJDCYFYUPH-UHFFFAOYSA-N
MW218.27 g/mol
LogP0.65
Rot. Bonds1

About methyl 9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonane-3-carboxylate

methyl 9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonane-3-carboxylate (PubChem CID 70396302) 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-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonane-3-carboxylate
PubChem CID70396302
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Namemethyl 9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonane-3-carboxylate
SMILESCOC(=O)C1COC2(CSCC2C)O1
InChIInChI=1S/C9H14O4S/c1-6-4-14-5-9(6)12-3-7(13-9)8(10)11-2/h6-7H,3-5H2,1-2H3
InChIKeyKRGKQJDCYFYUPH-UHFFFAOYSA-N
XLogP0.65
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 ≤ 50.65
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-3-carboxylate?
The IUPAC name of methyl 9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonane-3-carboxylate (CID 70396302) is methyl 9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonane-3-carboxylate.
What is the SMILES notation for methyl 9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonane-3-carboxylate?
The canonical SMILES for methyl 9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonane-3-carboxylate is COC(=O)C1COC2(CSCC2C)O1.
What is the InChIKey of methyl 9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonane-3-carboxylate?
The InChIKey is KRGKQJDCYFYUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-6-4-14-5-9(6)12-3-7(13-9)8(10)11-2/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonane-3-carboxylate?
methyl 9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonane-3-carboxylate has a molecular weight of 218.27 g/mol, XLogP of 0.65, 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-3-carboxylate is sourced from PubChem (CID 70396302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).