1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylic acid

C7H10O4S — CID 83817933

IUPAC1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylic acid
SMILESO=C(O)C1CSCC12OCCO2
InChIInChI=1S/C7H10O4S/c8-6(9)5-3-12-4-7(5)10-1-2-11-7/h5H,1-4H2,(H,8,9)
InChIKeyGQOSAGOHVFATAS-UHFFFAOYSA-N
MW190.22 g/mol
LogP0.18
Rot. Bonds1

About 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylic acid

1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylic acid (PubChem CID 83817933) has the molecular formula C7H10O4S and a molecular weight of 190.22 g/mol. Its IUPAC name is 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylic acid.

Molecular Properties

Compound Name1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylic acid
PubChem CID83817933
Molecular FormulaC7H10O4S
Molecular Weight190.22 g/mol
Exact Mass190.03
IUPAC Name1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylic acid
SMILESO=C(O)C1CSCC12OCCO2
InChIInChI=1S/C7H10O4S/c8-6(9)5-3-12-4-7(5)10-1-2-11-7/h5H,1-4H2,(H,8,9)
InChIKeyGQOSAGOHVFATAS-UHFFFAOYSA-N
XLogP0.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,4-dioxa-7-thiaspiro[4.4]nonane-9-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
Methyl 9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate
CID 21276506
1,4-Dioxa-8-thiaspiro[4.5]decane-6-carboxylic acid
CID 22661465
1,4-Dioxa-7-thiaspiro[4.4]nonane-6-carboxylic acid
CID 70391316
Methyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate
CID 15150363
2-(Thiolan-3-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094420
2-Hydroxyethyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate
CID 117062552
2-[2-(Thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168374
2-[2-Methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168376

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylic acid?
The IUPAC name of 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylic acid (CID 83817933) is 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylic acid.
What is the SMILES notation for 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylic acid?
The canonical SMILES for 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylic acid is O=C(O)C1CSCC12OCCO2.
What is the InChIKey of 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylic acid?
The InChIKey is GQOSAGOHVFATAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4S/c8-6(9)5-3-12-4-7(5)10-1-2-11-7/h5H,1-4H2,(H,8,9).
What are the key properties of 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylic acid?
1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylic acid has a molecular weight of 190.22 g/mol, XLogP of 0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylic acid is sourced from PubChem (CID 83817933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).