methyl 2-[(8-amino-1,4-dioxaspiro[4.5]decan-7-yl)sulfanyl]acetate

C11H19NO4S — CID 64615213

IUPACmethyl 2-[(8-amino-1,4-dioxaspiro[4.5]decan-7-yl)sulfanyl]acetate
SMILESCOC(=O)CSC1CC2(CCC1N)OCCO2
InChIInChI=1S/C11H19NO4S/c1-14-10(13)7-17-9-6-11(3-2-8(9)12)15-4-5-16-11/h8-9H,2-7,12H2,1H3
InChIKeyQMYMBZLWUXMJAR-UHFFFAOYSA-N
MW261.34 g/mol
LogP0.52
Rot. Bonds3

About methyl 2-[(8-amino-1,4-dioxaspiro[4.5]decan-7-yl)sulfanyl]acetate

methyl 2-[(8-amino-1,4-dioxaspiro[4.5]decan-7-yl)sulfanyl]acetate (PubChem CID 64615213) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is methyl 2-[(8-amino-1,4-dioxaspiro[4.5]decan-7-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(8-amino-1,4-dioxaspiro[4.5]decan-7-yl)sulfanyl]acetate
PubChem CID64615213
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Namemethyl 2-[(8-amino-1,4-dioxaspiro[4.5]decan-7-yl)sulfanyl]acetate
SMILESCOC(=O)CSC1CC2(CCC1N)OCCO2
InChIInChI=1S/C11H19NO4S/c1-14-10(13)7-17-9-6-11(3-2-8(9)12)15-4-5-16-11/h8-9H,2-7,12H2,1H3
InChIKeyQMYMBZLWUXMJAR-UHFFFAOYSA-N
XLogP0.52
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(8-amino-1,4-dioxaspiro[4.5]decan-7-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(8-amino-1,4-dioxaspiro[4.5]decan-7-yl)sulfanyl]acetate (CID 64615213) is methyl 2-[(8-amino-1,4-dioxaspiro[4.5]decan-7-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(8-amino-1,4-dioxaspiro[4.5]decan-7-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(8-amino-1,4-dioxaspiro[4.5]decan-7-yl)sulfanyl]acetate is COC(=O)CSC1CC2(CCC1N)OCCO2.
What is the InChIKey of methyl 2-[(8-amino-1,4-dioxaspiro[4.5]decan-7-yl)sulfanyl]acetate?
The InChIKey is QMYMBZLWUXMJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-14-10(13)7-17-9-6-11(3-2-8(9)12)15-4-5-16-11/h8-9H,2-7,12H2,1H3.
What are the key properties of methyl 2-[(8-amino-1,4-dioxaspiro[4.5]decan-7-yl)sulfanyl]acetate?
methyl 2-[(8-amino-1,4-dioxaspiro[4.5]decan-7-yl)sulfanyl]acetate has a molecular weight of 261.34 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(8-amino-1,4-dioxaspiro[4.5]decan-7-yl)sulfanyl]acetate is sourced from PubChem (CID 64615213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).