1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclobutane-1-carboxylic acid

C14H22O3S — CID 79899406

IUPAC1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C2CCOC3(CCSCC3)C2)CCC1
InChIInChI=1S/C14H22O3S/c15-12(16)14(3-1-4-14)11-2-7-17-13(10-11)5-8-18-9-6-13/h11H,1-10H2,(H,15,16)
InChIKeyAIDKKYGCUZFPLN-UHFFFAOYSA-N
MW270.39 g/mol
LogP2.93
Rot. Bonds2

About 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclobutane-1-carboxylic acid

1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclobutane-1-carboxylic acid (PubChem CID 79899406) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclobutane-1-carboxylic acid
PubChem CID79899406
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Name1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C2CCOC3(CCSCC3)C2)CCC1
InChIInChI=1S/C14H22O3S/c15-12(16)14(3-1-4-14)11-2-7-17-13(10-11)5-8-18-9-6-13/h11H,1-10H2,(H,15,16)
InChIKeyAIDKKYGCUZFPLN-UHFFFAOYSA-N
XLogP2.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclobutane-1-carboxylic acid (CID 79899406) is 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclobutane-1-carboxylic acid is O=C(O)C1(C2CCOC3(CCSCC3)C2)CCC1.
What is the InChIKey of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclobutane-1-carboxylic acid?
The InChIKey is AIDKKYGCUZFPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S/c15-12(16)14(3-1-4-14)11-2-7-17-13(10-11)5-8-18-9-6-13/h11H,1-10H2,(H,15,16).
What are the key properties of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclobutane-1-carboxylic acid?
1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclobutane-1-carboxylic acid has a molecular weight of 270.39 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 79899406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).