2-ethylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid

C11H18O3S — CID 65131313

IUPAC2-ethylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid
SMILESCCSC1(C(=O)O)CC2(CCOCC2)C1
InChIInChI=1S/C11H18O3S/c1-2-15-11(9(12)13)7-10(8-11)3-5-14-6-4-10/h2-8H2,1H3,(H,12,13)
InChIKeyOPVFWHIJQQHGMC-UHFFFAOYSA-N
MW230.33 g/mol
LogP2.15
Rot. Bonds3

About 2-ethylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid

2-ethylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid (PubChem CID 65131313) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is 2-ethylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid.

Molecular Properties

Compound Name2-ethylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid
PubChem CID65131313
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC Name2-ethylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid
SMILESCCSC1(C(=O)O)CC2(CCOCC2)C1
InChIInChI=1S/C11H18O3S/c1-2-15-11(9(12)13)7-10(8-11)3-5-14-6-4-10/h2-8H2,1H3,(H,12,13)
InChIKeyOPVFWHIJQQHGMC-UHFFFAOYSA-N
XLogP2.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
The IUPAC name of 2-ethylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid (CID 65131313) is 2-ethylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid.
What is the SMILES notation for 2-ethylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
The canonical SMILES for 2-ethylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid is CCSC1(C(=O)O)CC2(CCOCC2)C1.
What is the InChIKey of 2-ethylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
The InChIKey is OPVFWHIJQQHGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S/c1-2-15-11(9(12)13)7-10(8-11)3-5-14-6-4-10/h2-8H2,1H3,(H,12,13).
What are the key properties of 2-ethylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
2-ethylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid has a molecular weight of 230.33 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid is sourced from PubChem (CID 65131313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).