3-(4-methylsulfinylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid

C13H23NO4S — CID 113493690

IUPAC3-(4-methylsulfinylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCC(CCS(C)=O)NC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C13H23NO4S/c1-9(6-7-19(2)18)14-12(15)10-4-3-5-11(8-10)13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyLHRVZJVHHKTZPC-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.15
Rot. Bonds6

About 3-(4-methylsulfinylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid

3-(4-methylsulfinylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 113493690) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-(4-methylsulfinylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylsulfinylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID113493690
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name3-(4-methylsulfinylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCC(CCS(C)=O)NC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C13H23NO4S/c1-9(6-7-19(2)18)14-12(15)10-4-3-5-11(8-10)13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyLHRVZJVHHKTZPC-UHFFFAOYSA-N
XLogP1.15
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfinylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(4-methylsulfinylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid (CID 113493690) is 3-(4-methylsulfinylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(4-methylsulfinylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(4-methylsulfinylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid is CC(CCS(C)=O)NC(=O)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(4-methylsulfinylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is LHRVZJVHHKTZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-9(6-7-19(2)18)14-12(15)10-4-3-5-11(8-10)13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-(4-methylsulfinylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid?
3-(4-methylsulfinylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 289.40 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfinylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 113493690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).