1-(ethylamino)-3-[2-(ethylamino)-2-oxoethyl]sulfanylcyclohexane-1-carboxylic acid

C13H24N2O3S — CID 114234386

IUPAC1-(ethylamino)-3-[2-(ethylamino)-2-oxoethyl]sulfanylcyclohexane-1-carboxylic acid
SMILESCCNC(=O)CSC1CCCC(NCC)(C(=O)O)C1
InChIInChI=1S/C13H24N2O3S/c1-3-14-11(16)9-19-10-6-5-7-13(8-10,12(17)18)15-4-2/h10,15H,3-9H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyOLYYRSJSPZOIJE-UHFFFAOYSA-N
MW288.41 g/mol
LogP1.23
Rot. Bonds7

About 1-(ethylamino)-3-[2-(ethylamino)-2-oxoethyl]sulfanylcyclohexane-1-carboxylic acid

1-(ethylamino)-3-[2-(ethylamino)-2-oxoethyl]sulfanylcyclohexane-1-carboxylic acid (PubChem CID 114234386) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 1-(ethylamino)-3-[2-(ethylamino)-2-oxoethyl]sulfanylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(ethylamino)-3-[2-(ethylamino)-2-oxoethyl]sulfanylcyclohexane-1-carboxylic acid
PubChem CID114234386
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name1-(ethylamino)-3-[2-(ethylamino)-2-oxoethyl]sulfanylcyclohexane-1-carboxylic acid
SMILESCCNC(=O)CSC1CCCC(NCC)(C(=O)O)C1
InChIInChI=1S/C13H24N2O3S/c1-3-14-11(16)9-19-10-6-5-7-13(8-10,12(17)18)15-4-2/h10,15H,3-9H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyOLYYRSJSPZOIJE-UHFFFAOYSA-N
XLogP1.23
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(ethylamino)-3-ethylsulfanylcyclohexane-1-carboxylic acid
CID 79638049
3-cyclopentylsulfanyl-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79653885
1-(ethylamino)-3-(2-methyloxolan-3-yl)sulfanylcyclohexane-1-carboxylic acid
CID 107755289
1-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid
CID 79635876
1-(ethylamino)-3-(1-methylpyrazol-4-yl)sulfanylcyclohexane-1-carboxylic acid
CID 79634039
1-(ethylamino)-3-propylsulfanylcyclohexane-1-carboxamide
CID 79637143
3-cyclobutyloxy-1-(ethylamino)cyclohexane-1-carboxylic acid
CID 79637267
1-(ethylamino)-3-(3-methoxypropylsulfanyl)cyclopentane-1-carboxylic acid
CID 79656319
1-(ethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid
CID 115383458
1-(ethylamino)-3-pyrazin-2-ylsulfanylcyclohexane-1-carboxylic acid
CID 79634682
3-(2,5-dimethylpiperidin-1-yl)-1-(ethylamino)cyclohexane-1-carboxylic acid
CID 79641319
3-propan-2-ylsulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79634817

Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)-3-[2-(ethylamino)-2-oxoethyl]sulfanylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(ethylamino)-3-[2-(ethylamino)-2-oxoethyl]sulfanylcyclohexane-1-carboxylic acid (CID 114234386) is 1-(ethylamino)-3-[2-(ethylamino)-2-oxoethyl]sulfanylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(ethylamino)-3-[2-(ethylamino)-2-oxoethyl]sulfanylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(ethylamino)-3-[2-(ethylamino)-2-oxoethyl]sulfanylcyclohexane-1-carboxylic acid is CCNC(=O)CSC1CCCC(NCC)(C(=O)O)C1.
What is the InChIKey of 1-(ethylamino)-3-[2-(ethylamino)-2-oxoethyl]sulfanylcyclohexane-1-carboxylic acid?
The InChIKey is OLYYRSJSPZOIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-3-14-11(16)9-19-10-6-5-7-13(8-10,12(17)18)15-4-2/h10,15H,3-9H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 1-(ethylamino)-3-[2-(ethylamino)-2-oxoethyl]sulfanylcyclohexane-1-carboxylic acid?
1-(ethylamino)-3-[2-(ethylamino)-2-oxoethyl]sulfanylcyclohexane-1-carboxylic acid has a molecular weight of 288.41 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylamino)-3-[2-(ethylamino)-2-oxoethyl]sulfanylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 114234386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).