2-propan-2-ylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid

C12H20O3S — CID 65134438

IUPAC2-propan-2-ylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid
SMILESCC(C)SC1(C(=O)O)CC2(CCOCC2)C1
InChIInChI=1S/C12H20O3S/c1-9(2)16-12(10(13)14)7-11(8-12)3-5-15-6-4-11/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyYQZXWYPRCKAUEK-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.54
Rot. Bonds3

About 2-propan-2-ylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid

2-propan-2-ylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid (PubChem CID 65134438) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is 2-propan-2-ylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid.

Molecular Properties

Compound Name2-propan-2-ylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid
PubChem CID65134438
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name2-propan-2-ylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid
SMILESCC(C)SC1(C(=O)O)CC2(CCOCC2)C1
InChIInChI=1S/C12H20O3S/c1-9(2)16-12(10(13)14)7-11(8-12)3-5-15-6-4-11/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyYQZXWYPRCKAUEK-UHFFFAOYSA-N
XLogP2.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
The IUPAC name of 2-propan-2-ylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid (CID 65134438) is 2-propan-2-ylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid.
What is the SMILES notation for 2-propan-2-ylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
The canonical SMILES for 2-propan-2-ylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid is CC(C)SC1(C(=O)O)CC2(CCOCC2)C1.
What is the InChIKey of 2-propan-2-ylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
The InChIKey is YQZXWYPRCKAUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S/c1-9(2)16-12(10(13)14)7-11(8-12)3-5-15-6-4-11/h9H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 2-propan-2-ylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
2-propan-2-ylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid has a molecular weight of 244.36 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid is sourced from PubChem (CID 65134438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).