1-(1,1-dioxothiolan-3-yl)-4-methylcyclohexane-1-carboxylic acid

C12H20O4S — CID 65394495

IUPAC1-(1,1-dioxothiolan-3-yl)-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C12H20O4S/c1-9-2-5-12(6-3-9,11(13)14)10-4-7-17(15,16)8-10/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyFWLQRUBTMZOEKI-UHFFFAOYSA-N
MW260.35 g/mol
LogP1.70
Rot. Bonds2

About 1-(1,1-dioxothiolan-3-yl)-4-methylcyclohexane-1-carboxylic acid

1-(1,1-dioxothiolan-3-yl)-4-methylcyclohexane-1-carboxylic acid (PubChem CID 65394495) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-4-methylcyclohexane-1-carboxylic acid
PubChem CID65394495
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name1-(1,1-dioxothiolan-3-yl)-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C12H20O4S/c1-9-2-5-12(6-3-9,11(13)14)10-4-7-17(15,16)8-10/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyFWLQRUBTMZOEKI-UHFFFAOYSA-N
XLogP1.70
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 51.70
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-dioxothian-4-yl)cyclobutane-1-carboxylic acid
CID 82619742
1-(1,1-dioxothiolan-3-yl)-3-ethylcyclohexane-1-carboxylic acid
CID 65402705
1-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid
CID 61180971
1-bromo-4-methylcyclohexane-1-carboxylic acid
CID 139659784
1-(3-ethylcyclohexyl)-4-methylcyclohexane-1-carboxylic acid
CID 79425098
1-(1,1-dioxothiolan-3-yl)-2-methylcyclopropan-1-amine
CID 115337362
4-methyl-1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)cyclohexane-1-carboxylic acid
CID 79580790
1-(3,5-dimethylcyclohexyl)cyclooctane-1-carboxylic acid
CID 80611832
2-cyclopropyl-3-(1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid
CID 104509180
1-(2-hydroxycycloheptyl)-4-methylcyclohexane-1-carboxylic acid
CID 79425753
4-methyl-1,1-dioxothiane-3-carboxylic acid
CID 84772401

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4-methylcyclohexane-1-carboxylic acid (CID 65394495) is 1-(1,1-dioxothiolan-3-yl)-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-4-methylcyclohexane-1-carboxylic acid is CC1CCC(C(=O)O)(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is FWLQRUBTMZOEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-9-2-5-12(6-3-9,11(13)14)10-4-7-17(15,16)8-10/h9-10H,2-8H2,1H3,(H,13,14).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-4-methylcyclohexane-1-carboxylic acid?
1-(1,1-dioxothiolan-3-yl)-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 260.35 g/mol, XLogP of 1.70, 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)-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 65394495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).