4-(3-ethylsulfanylanilino)cyclohexane-1-carboxylic acid

C15H21NO2S — CID 122029853

IUPAC4-(3-ethylsulfanylanilino)cyclohexane-1-carboxylic acid
SMILESCCSc1cccc(NC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C15H21NO2S/c1-2-19-14-5-3-4-13(10-14)16-12-8-6-11(7-9-12)15(17)18/h3-5,10-12,16H,2,6-9H2,1H3,(H,17,18)
InChIKeyWORIGHIAUHHJSN-UHFFFAOYSA-N
MW279.41 g/mol
LogP3.85
Rot. Bonds5

About 4-(3-ethylsulfanylanilino)cyclohexane-1-carboxylic acid

4-(3-ethylsulfanylanilino)cyclohexane-1-carboxylic acid (PubChem CID 122029853) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is 4-(3-ethylsulfanylanilino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-ethylsulfanylanilino)cyclohexane-1-carboxylic acid
PubChem CID122029853
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Name4-(3-ethylsulfanylanilino)cyclohexane-1-carboxylic acid
SMILESCCSc1cccc(NC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C15H21NO2S/c1-2-19-14-5-3-4-13(10-14)16-12-8-6-11(7-9-12)15(17)18/h3-5,10-12,16H,2,6-9H2,1H3,(H,17,18)
InChIKeyWORIGHIAUHHJSN-UHFFFAOYSA-N
XLogP3.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(1-methoxyethyl)anilino]cyclohexane-1-carboxylic acid
CID 122029796
4-[3-(2,2,2-trifluoroethyl)anilino]cyclohexane-1-carboxylic acid
CID 122029899
N-(3-ethylsulfanylphenyl)thian-3-amine
CID 115885089
4-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61183412
4-(3-cyclopentyloxyanilino)cyclohexane-1-carboxylic acid
CID 122029500
4-[1-(4-ethylsulfanylphenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 122031139
4-[3-(3-hydroxy-3-phenylpropyl)anilino]cyclohexane-1-carboxylic acid
CID 122029806
4-(3,4-dichloroanilino)cyclohexane-1-carboxylic acid
CID 112753567
4-[4-(3-hydroxypropylsulfanyl)anilino]cyclohexane-1-carboxylic acid
CID 122029819
4-[3-(2-oxoazetidin-1-yl)anilino]cyclohexane-1-carboxylic acid
CID 122033690
N-[3-[(4-hydroxycyclohexyl)amino]phenyl]propanamide
CID 106593504
N-[3-(cyclopropylamino)phenyl]acetamide
CID 45119286

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylsulfanylanilino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(3-ethylsulfanylanilino)cyclohexane-1-carboxylic acid (CID 122029853) is 4-(3-ethylsulfanylanilino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(3-ethylsulfanylanilino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(3-ethylsulfanylanilino)cyclohexane-1-carboxylic acid is CCSc1cccc(NC2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 4-(3-ethylsulfanylanilino)cyclohexane-1-carboxylic acid?
The InChIKey is WORIGHIAUHHJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-2-19-14-5-3-4-13(10-14)16-12-8-6-11(7-9-12)15(17)18/h3-5,10-12,16H,2,6-9H2,1H3,(H,17,18).
What are the key properties of 4-(3-ethylsulfanylanilino)cyclohexane-1-carboxylic acid?
4-(3-ethylsulfanylanilino)cyclohexane-1-carboxylic acid has a molecular weight of 279.41 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylsulfanylanilino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122029853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).