1,5-dioxa-9-thiaspiro[5.5]undecane-11-carboxylic acid

C9H14O4S — CID 91098154

IUPAC1,5-dioxa-9-thiaspiro[5.5]undecane-11-carboxylic acid
SMILESO=C(O)C1CSCCC12OCCCO2
InChIInChI=1S/C9H14O4S/c10-8(11)7-6-14-5-2-9(7)12-3-1-4-13-9/h7H,1-6H2,(H,10,11)
InChIKeyLZXYFSFAVIRPJG-UHFFFAOYSA-N
MW218.27 g/mol
LogP0.96
Rot. Bonds1

About 1,5-dioxa-9-thiaspiro[5.5]undecane-11-carboxylic acid

1,5-dioxa-9-thiaspiro[5.5]undecane-11-carboxylic acid (PubChem CID 91098154) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is 1,5-dioxa-9-thiaspiro[5.5]undecane-11-carboxylic acid.

Molecular Properties

Compound Name1,5-dioxa-9-thiaspiro[5.5]undecane-11-carboxylic acid
PubChem CID91098154
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name1,5-dioxa-9-thiaspiro[5.5]undecane-11-carboxylic acid
SMILESO=C(O)C1CSCCC12OCCCO2
InChIInChI=1S/C9H14O4S/c10-8(11)7-6-14-5-2-9(7)12-3-1-4-13-9/h7H,1-6H2,(H,10,11)
InChIKeyLZXYFSFAVIRPJG-UHFFFAOYSA-N
XLogP0.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,5-dioxa-9-thiaspiro[5.5]undecane-11-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

Related Compounds

(6S)-1,4-dioxa-8-thiaspiro[4.5]decane-6-carboxylic acid
CID 130731604
1,4-Dioxa-8-thiaspiro[4.5]decane-6-carboxylic acid
CID 22661465
Methyl 1,5-dioxa-9-thiaspiro[5.5]undecane-11-carboxylate
CID 85728479

Frequently Asked Questions

What is the IUPAC name of 1,5-dioxa-9-thiaspiro[5.5]undecane-11-carboxylic acid?
The IUPAC name of 1,5-dioxa-9-thiaspiro[5.5]undecane-11-carboxylic acid (CID 91098154) is 1,5-dioxa-9-thiaspiro[5.5]undecane-11-carboxylic acid.
What is the SMILES notation for 1,5-dioxa-9-thiaspiro[5.5]undecane-11-carboxylic acid?
The canonical SMILES for 1,5-dioxa-9-thiaspiro[5.5]undecane-11-carboxylic acid is O=C(O)C1CSCCC12OCCCO2.
What is the InChIKey of 1,5-dioxa-9-thiaspiro[5.5]undecane-11-carboxylic acid?
The InChIKey is LZXYFSFAVIRPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c10-8(11)7-6-14-5-2-9(7)12-3-1-4-13-9/h7H,1-6H2,(H,10,11).
What are the key properties of 1,5-dioxa-9-thiaspiro[5.5]undecane-11-carboxylic acid?
1,5-dioxa-9-thiaspiro[5.5]undecane-11-carboxylic acid has a molecular weight of 218.27 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dioxa-9-thiaspiro[5.5]undecane-11-carboxylic acid is sourced from PubChem (CID 91098154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).