1-(1,1-dioxothiolan-3-yl)cyclooctane-1-carboxylic acid

C13H22O4S — CID 80610840

IUPAC1-(1,1-dioxothiolan-3-yl)cyclooctane-1-carboxylic acid
SMILESO=C(O)C1(C2CCS(=O)(=O)C2)CCCCCCC1
InChIInChI=1S/C13H22O4S/c14-12(15)13(7-4-2-1-3-5-8-13)11-6-9-18(16,17)10-11/h11H,1-10H2,(H,14,15)
InChIKeyRTKZKKYXPKEJAX-UHFFFAOYSA-N
MW274.38 g/mol
LogP2.24
Rot. Bonds2

About 1-(1,1-dioxothiolan-3-yl)cyclooctane-1-carboxylic acid

1-(1,1-dioxothiolan-3-yl)cyclooctane-1-carboxylic acid (PubChem CID 80610840) has the molecular formula C13H22O4S and a molecular weight of 274.38 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)cyclooctane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)cyclooctane-1-carboxylic acid
PubChem CID80610840
Molecular FormulaC13H22O4S
Molecular Weight274.38 g/mol
Exact Mass274.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)cyclooctane-1-carboxylic acid
SMILESO=C(O)C1(C2CCS(=O)(=O)C2)CCCCCCC1
InChIInChI=1S/C13H22O4S/c14-12(15)13(7-4-2-1-3-5-8-13)11-6-9-18(16,17)10-11/h11H,1-10H2,(H,14,15)
InChIKeyRTKZKKYXPKEJAX-UHFFFAOYSA-N
XLogP2.24
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-dioxothian-4-yl)cyclobutane-1-carboxylic acid
CID 82619742
1-(1,1-dioxothiolan-3-yl)-4-methylcyclohexane-1-carboxylic acid
CID 65394495
1-(1,1-dioxothiolan-3-yl)-3-ethylcyclohexane-1-carboxylic acid
CID 65402705
1-(1,1-dioxothiolan-3-yl)cyclooctan-1-amine
CID 80603828
1-[(1,1-dioxothiolane-3-carbonyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120540077
1-[(1,1-dioxothiolane-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 43169412
1-(4-ethylcyclohexyl)cycloheptane-1-carboxylic acid
CID 79428746
1-(3,5-dimethylcyclohexyl)cyclooctane-1-carboxylic acid
CID 80611832
1-(1,1-dioxothian-3-yl)cyclohexan-1-ol
CID 115073913
2-cyclopropyl-3-(1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid
CID 104509180
1-(6-oxaspiro[4.5]decan-9-yl)cyclooctane-1-carboxylic acid
CID 80610980
2-(1,1-dioxothiolan-3-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65392842

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)cyclooctane-1-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)cyclooctane-1-carboxylic acid (CID 80610840) is 1-(1,1-dioxothiolan-3-yl)cyclooctane-1-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)cyclooctane-1-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)cyclooctane-1-carboxylic acid is O=C(O)C1(C2CCS(=O)(=O)C2)CCCCCCC1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)cyclooctane-1-carboxylic acid?
The InChIKey is RTKZKKYXPKEJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4S/c14-12(15)13(7-4-2-1-3-5-8-13)11-6-9-18(16,17)10-11/h11H,1-10H2,(H,14,15).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)cyclooctane-1-carboxylic acid?
1-(1,1-dioxothiolan-3-yl)cyclooctane-1-carboxylic acid has a molecular weight of 274.38 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)cyclooctane-1-carboxylic acid is sourced from PubChem (CID 80610840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).