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

C13H22O3S — CID 65137277

IUPAC2-butan-2-ylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid
SMILESCCC(C)SC1(C(=O)O)CC2(CCOCC2)C1
InChIInChI=1S/C13H22O3S/c1-3-10(2)17-13(11(14)15)8-12(9-13)4-6-16-7-5-12/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyYJBWVGNKSBTDQK-UHFFFAOYSA-N
MW258.38 g/mol
LogP2.93
Rot. Bonds4

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

2-butan-2-ylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid (PubChem CID 65137277) has the molecular formula C13H22O3S and a molecular weight of 258.38 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid
PubChem CID65137277
Molecular FormulaC13H22O3S
Molecular Weight258.38 g/mol
Exact Mass258.13
IUPAC Name2-butan-2-ylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid
SMILESCCC(C)SC1(C(=O)O)CC2(CCOCC2)C1
InChIInChI=1S/C13H22O3S/c1-3-10(2)17-13(11(14)15)8-12(9-13)4-6-16-7-5-12/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyYJBWVGNKSBTDQK-UHFFFAOYSA-N
XLogP2.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
The IUPAC name of 2-butan-2-ylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid (CID 65137277) is 2-butan-2-ylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid.
What is the SMILES notation for 2-butan-2-ylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
The canonical SMILES for 2-butan-2-ylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid is CCC(C)SC1(C(=O)O)CC2(CCOCC2)C1.
What is the InChIKey of 2-butan-2-ylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
The InChIKey is YJBWVGNKSBTDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3S/c1-3-10(2)17-13(11(14)15)8-12(9-13)4-6-16-7-5-12/h10H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 2-butan-2-ylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
2-butan-2-ylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid has a molecular weight of 258.38 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid is sourced from PubChem (CID 65137277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).