3-cycloheptyloxythiolane-3-carboxylic acid

C12H20O3S — CID 82236610

IUPAC3-cycloheptyloxythiolane-3-carboxylic acid
SMILESO=C(O)C1(OC2CCCCCC2)CCSC1
InChIInChI=1S/C12H20O3S/c13-11(14)12(7-8-16-9-12)15-10-5-3-1-2-4-6-10/h10H,1-9H2,(H,13,14)
InChIKeyIQZPZBBJAOWVOB-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.69
Rot. Bonds3

About 3-cycloheptyloxythiolane-3-carboxylic acid

3-cycloheptyloxythiolane-3-carboxylic acid (PubChem CID 82236610) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is 3-cycloheptyloxythiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-cycloheptyloxythiolane-3-carboxylic acid
PubChem CID82236610
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name3-cycloheptyloxythiolane-3-carboxylic acid
SMILESO=C(O)C1(OC2CCCCCC2)CCSC1
InChIInChI=1S/C12H20O3S/c13-11(14)12(7-8-16-9-12)15-10-5-3-1-2-4-6-10/h10H,1-9H2,(H,13,14)
InChIKeyIQZPZBBJAOWVOB-UHFFFAOYSA-N
XLogP2.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cycloheptyloxythiolane-3-carboxylic acid?
The IUPAC name of 3-cycloheptyloxythiolane-3-carboxylic acid (CID 82236610) is 3-cycloheptyloxythiolane-3-carboxylic acid.
What is the SMILES notation for 3-cycloheptyloxythiolane-3-carboxylic acid?
The canonical SMILES for 3-cycloheptyloxythiolane-3-carboxylic acid is O=C(O)C1(OC2CCCCCC2)CCSC1.
What is the InChIKey of 3-cycloheptyloxythiolane-3-carboxylic acid?
The InChIKey is IQZPZBBJAOWVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S/c13-11(14)12(7-8-16-9-12)15-10-5-3-1-2-4-6-10/h10H,1-9H2,(H,13,14).
What are the key properties of 3-cycloheptyloxythiolane-3-carboxylic acid?
3-cycloheptyloxythiolane-3-carboxylic acid has a molecular weight of 244.36 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptyloxythiolane-3-carboxylic acid is sourced from PubChem (CID 82236610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).