1-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid

C17H25NO2S — CID 79635876

IUPAC1-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid
SMILESCCNC1(C(=O)O)CCCC(SCc2cccc(C)c2)C1
InChIInChI=1S/C17H25NO2S/c1-3-18-17(16(19)20)9-5-8-15(11-17)21-12-14-7-4-6-13(2)10-14/h4,6-7,10,15,18H,3,5,8-9,11-12H2,1-2H3,(H,19,20)
InChIKeyBYSYAXHITZHXKF-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.60
Rot. Bonds6

About 1-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid

1-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid (PubChem CID 79635876) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 1-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid
PubChem CID79635876
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name1-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid
SMILESCCNC1(C(=O)O)CCCC(SCc2cccc(C)c2)C1
InChIInChI=1S/C17H25NO2S/c1-3-18-17(16(19)20)9-5-8-15(11-17)21-12-14-7-4-6-13(2)10-14/h4,6-7,10,15,18H,3,5,8-9,11-12H2,1-2H3,(H,19,20)
InChIKeyBYSYAXHITZHXKF-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclopentane-1-carboxylate
CID 79646229
1-(ethylamino)-3-ethylsulfanylcyclohexane-1-carboxylic acid
CID 79638049
1-(ethylamino)-3-[2-(ethylamino)-2-oxoethyl]sulfanylcyclohexane-1-carboxylic acid
CID 114234386
3-[(3-methylphenyl)methylsulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79628656
3-(furan-2-ylmethylsulfanyl)-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79637807
1-(ethylamino)-3-(1-methylpyrazol-4-yl)sulfanylcyclohexane-1-carboxylic acid
CID 79634039
1-[2-(3-methylphenyl)ethylamino]cyclopentane-1-carboxylic acid
CID 114999787
1-[(3-methylphenyl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 81162802
3-cyclopentylsulfanyl-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79653885
1-(ethylamino)-3-pyrazin-2-ylsulfanylcyclohexane-1-carboxylic acid
CID 79634682
2-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid
CID 63098103
1-(ethylamino)-3-[(2-methylphenyl)methylsulfanyl]cyclopentane-1-carboxamide
CID 79653406

Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid (CID 79635876) is 1-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid is CCNC1(C(=O)O)CCCC(SCc2cccc(C)c2)C1.
What is the InChIKey of 1-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid?
The InChIKey is BYSYAXHITZHXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-3-18-17(16(19)20)9-5-8-15(11-17)21-12-14-7-4-6-13(2)10-14/h4,6-7,10,15,18H,3,5,8-9,11-12H2,1-2H3,(H,19,20).
What are the key properties of 1-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid?
1-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid has a molecular weight of 307.46 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79635876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).