4-[1-(4-ethylsulfanylphenyl)ethylamino]cyclohexane-1-carboxylic acid

C17H25NO2S — CID 122031139

IUPAC4-[1-(4-ethylsulfanylphenyl)ethylamino]cyclohexane-1-carboxylic acid
SMILESCCSc1ccc(C(C)NC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C17H25NO2S/c1-3-21-16-10-6-13(7-11-16)12(2)18-15-8-4-14(5-9-15)17(19)20/h6-7,10-12,14-15,18H,3-5,8-9H2,1-2H3,(H,19,20)
InChIKeyMYYBZHJYZSPWMV-UHFFFAOYSA-N
MW307.46 g/mol
LogP4.09
Rot. Bonds6

About 4-[1-(4-ethylsulfanylphenyl)ethylamino]cyclohexane-1-carboxylic acid

4-[1-(4-ethylsulfanylphenyl)ethylamino]cyclohexane-1-carboxylic acid (PubChem CID 122031139) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 4-[1-(4-ethylsulfanylphenyl)ethylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(4-ethylsulfanylphenyl)ethylamino]cyclohexane-1-carboxylic acid
PubChem CID122031139
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name4-[1-(4-ethylsulfanylphenyl)ethylamino]cyclohexane-1-carboxylic acid
SMILESCCSc1ccc(C(C)NC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C17H25NO2S/c1-3-21-16-10-6-13(7-11-16)12(2)18-15-8-4-14(5-9-15)17(19)20/h6-7,10-12,14-15,18H,3-5,8-9H2,1-2H3,(H,19,20)
InChIKeyMYYBZHJYZSPWMV-UHFFFAOYSA-N
XLogP4.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-ethylsulfanylphenyl)ethyl]cyclopropanamine
CID 115769694
4-[1-(3,4-dimethylphenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65054628
2-(cyclopropylamino)-1-(4-ethylsulfanylphenyl)propan-1-ol
CID 112514142
4-[1-(3-ethoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 122030841
4-(3-ethylsulfanylanilino)cyclohexane-1-carboxylic acid
CID 122029853
4-[1-(4-ethoxyphenyl)ethylamino]cyclohexane-1-carboxamide
CID 43748803
4-[[2-methyl-1-(4-propylphenyl)propyl]amino]cyclohexane-1-carboxylic acid
CID 122031119
4-[1-(4-iodophenyl)ethylamino]cyclohexane-1-carboxamide
CID 43791667
4-[1-(4-chlorophenyl)ethylamino]cyclohexane-1-carboxamide
CID 43748795
4-acetamido-N-[(1S)-1-(4-ethylsulfanylphenyl)ethyl]piperidine-1-carboxamide
CID 95977786
N-[1-(4-ethylsulfanylphenyl)ethyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111438676
4-[1-(2-bromophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65054573

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-ethylsulfanylphenyl)ethylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-(4-ethylsulfanylphenyl)ethylamino]cyclohexane-1-carboxylic acid (CID 122031139) is 4-[1-(4-ethylsulfanylphenyl)ethylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-(4-ethylsulfanylphenyl)ethylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-(4-ethylsulfanylphenyl)ethylamino]cyclohexane-1-carboxylic acid is CCSc1ccc(C(C)NC2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[1-(4-ethylsulfanylphenyl)ethylamino]cyclohexane-1-carboxylic acid?
The InChIKey is MYYBZHJYZSPWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-3-21-16-10-6-13(7-11-16)12(2)18-15-8-4-14(5-9-15)17(19)20/h6-7,10-12,14-15,18H,3-5,8-9H2,1-2H3,(H,19,20).
What are the key properties of 4-[1-(4-ethylsulfanylphenyl)ethylamino]cyclohexane-1-carboxylic acid?
4-[1-(4-ethylsulfanylphenyl)ethylamino]cyclohexane-1-carboxylic acid has a molecular weight of 307.46 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-ethylsulfanylphenyl)ethylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122031139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).