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

C10H16O3S — CID 65130396

IUPAC2-methylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid
SMILESCSC1(C(=O)O)CC2(CCOCC2)C1
InChIInChI=1S/C10H16O3S/c1-14-10(8(11)12)6-9(7-10)2-4-13-5-3-9/h2-7H2,1H3,(H,11,12)
InChIKeyYNGMJACXEIEHHO-UHFFFAOYSA-N
MW216.30 g/mol
LogP1.76
Rot. Bonds2

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

2-methylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid (PubChem CID 65130396) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is 2-methylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid
PubChem CID65130396
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Name2-methylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid
SMILESCSC1(C(=O)O)CC2(CCOCC2)C1
InChIInChI=1S/C10H16O3S/c1-14-10(8(11)12)6-9(7-10)2-4-13-5-3-9/h2-7H2,1H3,(H,11,12)
InChIKeyYNGMJACXEIEHHO-UHFFFAOYSA-N
XLogP1.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
The IUPAC name of 2-methylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid (CID 65130396) is 2-methylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid.
What is the SMILES notation for 2-methylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
The canonical SMILES for 2-methylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid is CSC1(C(=O)O)CC2(CCOCC2)C1.
What is the InChIKey of 2-methylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
The InChIKey is YNGMJACXEIEHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-14-10(8(11)12)6-9(7-10)2-4-13-5-3-9/h2-7H2,1H3,(H,11,12).
What are the key properties of 2-methylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
2-methylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid has a molecular weight of 216.30 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid is sourced from PubChem (CID 65130396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).