2-tert-butylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid

C13H22O3S — CID 65133807

IUPAC2-tert-butylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid
SMILESCC(C)(C)SC1(C(=O)O)CC2(CCOCC2)C1
InChIInChI=1S/C13H22O3S/c1-11(2,3)17-13(10(14)15)8-12(9-13)4-6-16-7-5-12/h4-9H2,1-3H3,(H,14,15)
InChIKeySENXPDHMCKSOLE-UHFFFAOYSA-N
MW258.38 g/mol
LogP2.93
Rot. Bonds2

About 2-tert-butylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid

2-tert-butylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid (PubChem CID 65133807) has the molecular formula C13H22O3S and a molecular weight of 258.38 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid.

Molecular Properties

Compound Name2-tert-butylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid
PubChem CID65133807
Molecular FormulaC13H22O3S
Molecular Weight258.38 g/mol
Exact Mass258.13
IUPAC Name2-tert-butylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid
SMILESCC(C)(C)SC1(C(=O)O)CC2(CCOCC2)C1
InChIInChI=1S/C13H22O3S/c1-11(2,3)17-13(10(14)15)8-12(9-13)4-6-16-7-5-12/h4-9H2,1-3H3,(H,14,15)
InChIKeySENXPDHMCKSOLE-UHFFFAOYSA-N
XLogP2.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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-tert-butylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
The IUPAC name of 2-tert-butylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid (CID 65133807) is 2-tert-butylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid.
What is the SMILES notation for 2-tert-butylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
The canonical SMILES for 2-tert-butylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid is CC(C)(C)SC1(C(=O)O)CC2(CCOCC2)C1.
What is the InChIKey of 2-tert-butylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
The InChIKey is SENXPDHMCKSOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3S/c1-11(2,3)17-13(10(14)15)8-12(9-13)4-6-16-7-5-12/h4-9H2,1-3H3,(H,14,15).
What are the key properties of 2-tert-butylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
2-tert-butylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid has a molecular weight of 258.38 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid is sourced from PubChem (CID 65133807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).