4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]cyclohexane-1-carboxylic acid

C12H19NO5S — CID 79874926

IUPAC4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCC1(C)C(=O)N(CC2CCC(C(=O)O)CC2)S1(=O)=O
InChIInChI=1S/C12H19NO5S/c1-12(2)11(16)13(19(12,17)18)7-8-3-5-9(6-4-8)10(14)15/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKeyHTVNHORUKXULNW-UHFFFAOYSA-N
MW289.35 g/mol
LogP0.83
Rot. Bonds3

About 4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]cyclohexane-1-carboxylic acid

4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 79874926) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is 4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID79874926
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Name4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCC1(C)C(=O)N(CC2CCC(C(=O)O)CC2)S1(=O)=O
InChIInChI=1S/C12H19NO5S/c1-12(2)11(16)13(19(12,17)18)7-8-3-5-9(6-4-8)10(14)15/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKeyHTVNHORUKXULNW-UHFFFAOYSA-N
XLogP0.83
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]cyclohexane-1-carboxylic acid (CID 79874926) is 4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]cyclohexane-1-carboxylic acid is CC1(C)C(=O)N(CC2CCC(C(=O)O)CC2)S1(=O)=O.
What is the InChIKey of 4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is HTVNHORUKXULNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S/c1-12(2)11(16)13(19(12,17)18)7-8-3-5-9(6-4-8)10(14)15/h8-9H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]cyclohexane-1-carboxylic acid?
4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 289.35 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79874926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).