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

C13H22O4S — CID 65402705

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCCC(C(=O)O)(C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C13H22O4S/c1-2-10-4-3-6-13(8-10,12(14)15)11-5-7-18(16,17)9-11/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeyMUDQGBXMHVUQQN-UHFFFAOYSA-N
MW274.38 g/mol
LogP2.09
Rot. Bonds3

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

1-(1,1-dioxothiolan-3-yl)-3-ethylcyclohexane-1-carboxylic acid (PubChem CID 65402705) has the molecular formula C13H22O4S and a molecular weight of 274.38 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethylcyclohexane-1-carboxylic acid
PubChem CID65402705
Molecular FormulaC13H22O4S
Molecular Weight274.38 g/mol
Exact Mass274.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCCC(C(=O)O)(C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C13H22O4S/c1-2-10-4-3-6-13(8-10,12(14)15)11-5-7-18(16,17)9-11/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeyMUDQGBXMHVUQQN-UHFFFAOYSA-N
XLogP2.09
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-dioxothiolan-3-yl)cyclooctane-1-carboxylic acid
CID 80610840
1-(1,1-dioxothiolan-3-yl)-4-methylcyclohexane-1-carboxylic acid
CID 65394495
3-ethyl-1-(5-oxaspiro[3.5]nonan-8-yl)cyclohexane-1-carboxylic acid
CID 79923331
1-(1,1-dioxothian-4-yl)cyclobutane-1-carboxylic acid
CID 82619742
1-(3-ethylcyclohexyl)cyclopentane-1-carboxylic acid
CID 79425993
1-(4-ethylcyclohexyl)cycloheptane-1-carboxylic acid
CID 79428746
3-ethyl-1-(2-hydroxycycloheptyl)cyclopentane-1-carboxylic acid
CID 79429347
1-(3-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 79429223
bis[1-(4-ethylcyclohexyl)cyclohexyl]methanone
CID 141225020
1-(3-ethylcyclohexyl)-4-methylcyclohexane-1-carboxylic acid
CID 79425098
(3aS,6aR)-2-[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680517
1-[(1,1-dioxothiolane-3-carbonyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120540077

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethylcyclohexane-1-carboxylic acid (CID 65402705) is 1-(1,1-dioxothiolan-3-yl)-3-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethylcyclohexane-1-carboxylic acid is CCC1CCCC(C(=O)O)(C2CCS(=O)(=O)C2)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethylcyclohexane-1-carboxylic acid?
The InChIKey is MUDQGBXMHVUQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4S/c1-2-10-4-3-6-13(8-10,12(14)15)11-5-7-18(16,17)9-11/h10-11H,2-9H2,1H3,(H,14,15).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethylcyclohexane-1-carboxylic acid?
1-(1,1-dioxothiolan-3-yl)-3-ethylcyclohexane-1-carboxylic acid has a molecular weight of 274.38 g/mol, XLogP of 2.09, 3 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)-3-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 65402705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).