methyl 2-methyl-3-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)propanoate

C15H26O3S — CID 102846404

IUPACmethyl 2-methyl-3-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)propanoate
SMILESCOC(=O)C(C)CSCC1CCC2(CCCCC2)O1
InChIInChI=1S/C15H26O3S/c1-12(14(16)17-2)10-19-11-13-6-9-15(18-13)7-4-3-5-8-15/h12-13H,3-11H2,1-2H3
InChIKeyNSNOLGTVVMRHDR-UHFFFAOYSA-N
MW286.44 g/mol
LogP3.41
Rot. Bonds5

About methyl 2-methyl-3-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)propanoate

methyl 2-methyl-3-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)propanoate (PubChem CID 102846404) has the molecular formula C15H26O3S and a molecular weight of 286.44 g/mol. Its IUPAC name is methyl 2-methyl-3-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)propanoate
PubChem CID102846404
Molecular FormulaC15H26O3S
Molecular Weight286.44 g/mol
Exact Mass286.16
IUPAC Namemethyl 2-methyl-3-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)propanoate
SMILESCOC(=O)C(C)CSCC1CCC2(CCCCC2)O1
InChIInChI=1S/C15H26O3S/c1-12(14(16)17-2)10-19-11-13-6-9-15(18-13)7-4-3-5-8-15/h12-13H,3-11H2,1-2H3
InChIKeyNSNOLGTVVMRHDR-UHFFFAOYSA-N
XLogP3.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)propanoate?
The IUPAC name of methyl 2-methyl-3-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)propanoate (CID 102846404) is methyl 2-methyl-3-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-methyl-3-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)propanoate?
The canonical SMILES for methyl 2-methyl-3-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)propanoate is COC(=O)C(C)CSCC1CCC2(CCCCC2)O1.
What is the InChIKey of methyl 2-methyl-3-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)propanoate?
The InChIKey is NSNOLGTVVMRHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3S/c1-12(14(16)17-2)10-19-11-13-6-9-15(18-13)7-4-3-5-8-15/h12-13H,3-11H2,1-2H3.
What are the key properties of methyl 2-methyl-3-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)propanoate?
methyl 2-methyl-3-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)propanoate has a molecular weight of 286.44 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)propanoate is sourced from PubChem (CID 102846404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).