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

C12H20O3S — CID 65129988

IUPAC2-propylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid
SMILESCCCSC1(C(=O)O)CC2(CCOCC2)C1
InChIInChI=1S/C12H20O3S/c1-2-7-16-12(10(13)14)8-11(9-12)3-5-15-6-4-11/h2-9H2,1H3,(H,13,14)
InChIKeyWIRXQPQEEKSUDT-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.54
Rot. Bonds4

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

2-propylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid (PubChem CID 65129988) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is 2-propylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid.

Molecular Properties

Compound Name2-propylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid
PubChem CID65129988
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name2-propylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid
SMILESCCCSC1(C(=O)O)CC2(CCOCC2)C1
InChIInChI=1S/C12H20O3S/c1-2-7-16-12(10(13)14)8-11(9-12)3-5-15-6-4-11/h2-9H2,1H3,(H,13,14)
InChIKeyWIRXQPQEEKSUDT-UHFFFAOYSA-N
XLogP2.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

Analyze 2-propylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-propylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
The IUPAC name of 2-propylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid (CID 65129988) is 2-propylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid.
What is the SMILES notation for 2-propylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
The canonical SMILES for 2-propylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid is CCCSC1(C(=O)O)CC2(CCOCC2)C1.
What is the InChIKey of 2-propylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
The InChIKey is WIRXQPQEEKSUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S/c1-2-7-16-12(10(13)14)8-11(9-12)3-5-15-6-4-11/h2-9H2,1H3,(H,13,14).
What are the key properties of 2-propylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
2-propylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid has a molecular weight of 244.36 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid is sourced from PubChem (CID 65129988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).