1,4-dioxa-7-thiaspiro[4.4]nonane-6-carboxylic acid

C7H10O4S — CID 70391316

IUPAC1,4-dioxa-7-thiaspiro[4.4]nonane-6-carboxylic acid
SMILESO=C(O)C1SCCC12OCCO2
InChIInChI=1S/C7H10O4S/c8-6(9)5-7(1-4-12-5)10-2-3-11-7/h5H,1-4H2,(H,8,9)
InChIKeyNRNUMWKNOCYORD-UHFFFAOYSA-N
MW190.22 g/mol
LogP0.32
Rot. Bonds1

About 1,4-dioxa-7-thiaspiro[4.4]nonane-6-carboxylic acid

1,4-dioxa-7-thiaspiro[4.4]nonane-6-carboxylic acid (PubChem CID 70391316) 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-6-carboxylic acid.

Molecular Properties

Compound Name1,4-dioxa-7-thiaspiro[4.4]nonane-6-carboxylic acid
PubChem CID70391316
Molecular FormulaC7H10O4S
Molecular Weight190.22 g/mol
Exact Mass190.03
IUPAC Name1,4-dioxa-7-thiaspiro[4.4]nonane-6-carboxylic acid
SMILESO=C(O)C1SCCC12OCCO2
InChIInChI=1S/C7H10O4S/c8-6(9)5-7(1-4-12-5)10-2-3-11-7/h5H,1-4H2,(H,8,9)
InChIKeyNRNUMWKNOCYORD-UHFFFAOYSA-N
XLogP0.32
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 ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-7-thiaspiro[4.4]nonane-6-carboxylic acid?
The IUPAC name of 1,4-dioxa-7-thiaspiro[4.4]nonane-6-carboxylic acid (CID 70391316) is 1,4-dioxa-7-thiaspiro[4.4]nonane-6-carboxylic acid.
What is the SMILES notation for 1,4-dioxa-7-thiaspiro[4.4]nonane-6-carboxylic acid?
The canonical SMILES for 1,4-dioxa-7-thiaspiro[4.4]nonane-6-carboxylic acid is O=C(O)C1SCCC12OCCO2.
What is the InChIKey of 1,4-dioxa-7-thiaspiro[4.4]nonane-6-carboxylic acid?
The InChIKey is NRNUMWKNOCYORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4S/c8-6(9)5-7(1-4-12-5)10-2-3-11-7/h5H,1-4H2,(H,8,9).
What are the key properties of 1,4-dioxa-7-thiaspiro[4.4]nonane-6-carboxylic acid?
1,4-dioxa-7-thiaspiro[4.4]nonane-6-carboxylic acid has a molecular weight of 190.22 g/mol, XLogP of 0.32, 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-6-carboxylic acid is sourced from PubChem (CID 70391316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).