1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylic acid

C11H18O4S — CID 58815063

IUPAC1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(C2CCCS2(=O)=O)CCCCC1
InChIInChI=1S/C11H18O4S/c12-10(13)11(6-2-1-3-7-11)9-5-4-8-16(9,14)15/h9H,1-8H2,(H,12,13)
InChIKeyPNFVMGUUPUNPCJ-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.60
Rot. Bonds2

About 1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylic acid

1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylic acid (PubChem CID 58815063) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylic acid
PubChem CID58815063
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Name1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(C2CCCS2(=O)=O)CCCCC1
InChIInChI=1S/C11H18O4S/c12-10(13)11(6-2-1-3-7-11)9-5-4-8-16(9,14)15/h9H,1-8H2,(H,12,13)
InChIKeyPNFVMGUUPUNPCJ-UHFFFAOYSA-N
XLogP1.60
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

rac-(1R,3R,5S)-8,8-dioxo-8lambda6-thiabicyclo(3.2.1)octane-3-carboxylic acid
CID 125515469
3-Methyl-8,8-dioxo-8lambda6-thiabicyclo[3.2.1]octane-3-carboxylic acid
CID 132354076
1,1-Dioxo-1lambda6-thiaspiro[3.5]nonane-2-carboxylic acid
CID 155820871
1-(Tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 58814866
4-(Cyclohexylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylic acid
CID 84815005
3-(Cyclohexylmethyl)-4-fluoro-1,1-dioxothiane-3-carboxylic acid
CID 84815007
4-(Cyclopentylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid
CID 84815684
3-(Cyclopentylmethyl)-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid
CID 84815686
3-[(3,3-Difluorocyclohexyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
CID 114225398
4,4-Difluoro-1-(2-methanesulfonylethyl)cyclohexane-1-carboxylic acid
CID 165742959
1-(1,1-Dioxo-1lambda6-thiolan-3-yl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 165844639
8-(7-Carboxy-6,6-dimethylheptyl)sulfinyl-3,3-dimethyloctanoic acid
CID 18752553

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylic acid (CID 58815063) is 1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylic acid is O=C(O)C1(C2CCCS2(=O)=O)CCCCC1.
What is the InChIKey of 1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylic acid?
The InChIKey is PNFVMGUUPUNPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c12-10(13)11(6-2-1-3-7-11)9-5-4-8-16(9,14)15/h9H,1-8H2,(H,12,13).
What are the key properties of 1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylic acid?
1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylic acid has a molecular weight of 246.33 g/mol, XLogP of 1.60, 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-2-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58815063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).