1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclobutane-1-carboxylic acid

C13H20O3S — CID 79899109

IUPAC1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C2CCOC3(CCSC3)C2)CCC1
InChIInChI=1S/C13H20O3S/c14-11(15)13(3-1-4-13)10-2-6-16-12(8-10)5-7-17-9-12/h10H,1-9H2,(H,14,15)
InChIKeyMTXYUSNDYCDPIY-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.54
Rot. Bonds2

About 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclobutane-1-carboxylic acid

1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclobutane-1-carboxylic acid (PubChem CID 79899109) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclobutane-1-carboxylic acid
PubChem CID79899109
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C2CCOC3(CCSC3)C2)CCC1
InChIInChI=1S/C13H20O3S/c14-11(15)13(3-1-4-13)10-2-6-16-12(8-10)5-7-17-9-12/h10H,1-9H2,(H,14,15)
InChIKeyMTXYUSNDYCDPIY-UHFFFAOYSA-N
XLogP2.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclobutane-1-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

Frequently Asked Questions

What is the IUPAC name of 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclobutane-1-carboxylic acid (CID 79899109) is 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclobutane-1-carboxylic acid is O=C(O)C1(C2CCOC3(CCSC3)C2)CCC1.
What is the InChIKey of 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclobutane-1-carboxylic acid?
The InChIKey is MTXYUSNDYCDPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c14-11(15)13(3-1-4-13)10-2-6-16-12(8-10)5-7-17-9-12/h10H,1-9H2,(H,14,15).
What are the key properties of 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclobutane-1-carboxylic acid?
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclobutane-1-carboxylic acid has a molecular weight of 256.37 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 79899109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).