1,4-dioxa-7,9-dithiaspiro[4.5]decane-6-carboxylic acid

C7H10O4S2 — CID 14458448

IUPAC1,4-dioxa-7,9-dithiaspiro[4.5]decane-6-carboxylic acid
SMILESO=C(O)C1SCSCC12OCCO2
InChIInChI=1S/C7H10O4S2/c8-6(9)5-7(3-12-4-13-5)10-1-2-11-7/h5H,1-4H2,(H,8,9)
InChIKeyWTXUITCFHWNCBS-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.62
Rot. Bonds1

About 1,4-dioxa-7,9-dithiaspiro[4.5]decane-6-carboxylic acid

1,4-dioxa-7,9-dithiaspiro[4.5]decane-6-carboxylic acid (PubChem CID 14458448) has the molecular formula C7H10O4S2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1,4-dioxa-7,9-dithiaspiro[4.5]decane-6-carboxylic acid.

Molecular Properties

Compound Name1,4-dioxa-7,9-dithiaspiro[4.5]decane-6-carboxylic acid
PubChem CID14458448
Molecular FormulaC7H10O4S2
Molecular Weight222.29 g/mol
Exact Mass222.00
IUPAC Name1,4-dioxa-7,9-dithiaspiro[4.5]decane-6-carboxylic acid
SMILESO=C(O)C1SCSCC12OCCO2
InChIInChI=1S/C7H10O4S2/c8-6(9)5-7(3-12-4-13-5)10-1-2-11-7/h5H,1-4H2,(H,8,9)
InChIKeyWTXUITCFHWNCBS-UHFFFAOYSA-N
XLogP0.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-dioxa-7,9-dithiaspiro[4.5]decan-6-ylmethanol
CID 134104729
1,3,5,7-tetrathiocane-2-carboxylic acid
CID 1384497
(1'S,5'R,6'R)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid
CID 58708482
1,4-dioxaspiro[4.6]undecane-6-carboxylic acid
CID 131629776
(9R)-6-methyl-1,4-dioxaspiro[4.5]decane-9-carboxylic acid
CID 130642210
(1'S,4'R,5'R,7'R)-5'-chlorospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid
CID 7057948
8-methyl-1,4-dioxa-8-azaspiro[4.5]decane-6-carboxylic acid
CID 83819350
(6S,8S)-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane-6-carboxylic acid
CID 138684443
2-[(9R)-1,4-dioxaspiro[4.4]nonan-9-yl]acetic acid
CID 98041281
(1'R)-spiro[1,3-dioxolane-2,5'-bicyclo[4.2.0]octane]-1'-carboxylic acid
CID 134917059
spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2'-carboxylic acid
CID 14381790
1-(1,3-dithian-4-yl)ethanone
CID 45086225

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-7,9-dithiaspiro[4.5]decane-6-carboxylic acid?
The IUPAC name of 1,4-dioxa-7,9-dithiaspiro[4.5]decane-6-carboxylic acid (CID 14458448) is 1,4-dioxa-7,9-dithiaspiro[4.5]decane-6-carboxylic acid.
What is the SMILES notation for 1,4-dioxa-7,9-dithiaspiro[4.5]decane-6-carboxylic acid?
The canonical SMILES for 1,4-dioxa-7,9-dithiaspiro[4.5]decane-6-carboxylic acid is O=C(O)C1SCSCC12OCCO2.
What is the InChIKey of 1,4-dioxa-7,9-dithiaspiro[4.5]decane-6-carboxylic acid?
The InChIKey is WTXUITCFHWNCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4S2/c8-6(9)5-7(3-12-4-13-5)10-1-2-11-7/h5H,1-4H2,(H,8,9).
What are the key properties of 1,4-dioxa-7,9-dithiaspiro[4.5]decane-6-carboxylic acid?
1,4-dioxa-7,9-dithiaspiro[4.5]decane-6-carboxylic acid has a molecular weight of 222.29 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-7,9-dithiaspiro[4.5]decane-6-carboxylic acid is sourced from PubChem (CID 14458448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).