1-(ethylamino)-3-(2-methyloxolan-3-yl)sulfanylcyclohexane-1-carboxylic acid

C14H25NO3S — CID 107755289

IUPAC1-(ethylamino)-3-(2-methyloxolan-3-yl)sulfanylcyclohexane-1-carboxylic acid
SMILESCCNC1(C(=O)O)CCCC(SC2CCOC2C)C1
InChIInChI=1S/C14H25NO3S/c1-3-15-14(13(16)17)7-4-5-11(9-14)19-12-6-8-18-10(12)2/h10-12,15H,3-9H2,1-2H3,(H,16,17)
InChIKeyFRZUXHGMMNORLC-UHFFFAOYSA-N
MW287.42 g/mol
LogP2.27
Rot. Bonds5

About 1-(ethylamino)-3-(2-methyloxolan-3-yl)sulfanylcyclohexane-1-carboxylic acid

1-(ethylamino)-3-(2-methyloxolan-3-yl)sulfanylcyclohexane-1-carboxylic acid (PubChem CID 107755289) has the molecular formula C14H25NO3S and a molecular weight of 287.42 g/mol. Its IUPAC name is 1-(ethylamino)-3-(2-methyloxolan-3-yl)sulfanylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(ethylamino)-3-(2-methyloxolan-3-yl)sulfanylcyclohexane-1-carboxylic acid
PubChem CID107755289
Molecular FormulaC14H25NO3S
Molecular Weight287.42 g/mol
Exact Mass287.16
IUPAC Name1-(ethylamino)-3-(2-methyloxolan-3-yl)sulfanylcyclohexane-1-carboxylic acid
SMILESCCNC1(C(=O)O)CCCC(SC2CCOC2C)C1
InChIInChI=1S/C14H25NO3S/c1-3-15-14(13(16)17)7-4-5-11(9-14)19-12-6-8-18-10(12)2/h10-12,15H,3-9H2,1-2H3,(H,16,17)
InChIKeyFRZUXHGMMNORLC-UHFFFAOYSA-N
XLogP2.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methyloxolan-3-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 107755360
3-(2-methyloxolan-3-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxamide
CID 107755218
1-(ethylamino)-3-ethylsulfanylcyclohexane-1-carboxylic acid
CID 79638049
3-cyclopentylsulfanyl-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79653885
1-(ethylamino)-3-[2-(ethylamino)-2-oxoethyl]sulfanylcyclohexane-1-carboxylic acid
CID 114234386
1-(ethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid
CID 115383458
1-amino-3-(2-methyloxolan-3-yl)sulfanylcyclopentane-1-carboxamide
CID 107755285
3-(3-methylcyclohexyl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79633898
3-propan-2-ylsulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79634817
3-cyclobutyloxy-1-(ethylamino)cyclohexane-1-carboxylic acid
CID 79637267
1-(ethylamino)-3-(1-methylpyrazol-4-yl)sulfanylcyclohexane-1-carboxylic acid
CID 79634039
1-(ethylamino)-3-pyrazin-2-ylsulfanylcyclohexane-1-carboxylic acid
CID 79634682

Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)-3-(2-methyloxolan-3-yl)sulfanylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(ethylamino)-3-(2-methyloxolan-3-yl)sulfanylcyclohexane-1-carboxylic acid (CID 107755289) is 1-(ethylamino)-3-(2-methyloxolan-3-yl)sulfanylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(ethylamino)-3-(2-methyloxolan-3-yl)sulfanylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(ethylamino)-3-(2-methyloxolan-3-yl)sulfanylcyclohexane-1-carboxylic acid is CCNC1(C(=O)O)CCCC(SC2CCOC2C)C1.
What is the InChIKey of 1-(ethylamino)-3-(2-methyloxolan-3-yl)sulfanylcyclohexane-1-carboxylic acid?
The InChIKey is FRZUXHGMMNORLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-3-15-14(13(16)17)7-4-5-11(9-14)19-12-6-8-18-10(12)2/h10-12,15H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 1-(ethylamino)-3-(2-methyloxolan-3-yl)sulfanylcyclohexane-1-carboxylic acid?
1-(ethylamino)-3-(2-methyloxolan-3-yl)sulfanylcyclohexane-1-carboxylic acid has a molecular weight of 287.42 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylamino)-3-(2-methyloxolan-3-yl)sulfanylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 107755289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).