2-(3,5-dimethylcyclohexyl)sulfanyl-4-ethoxyaniline

C16H25NOS — CID 79527602

IUPAC2-(3,5-dimethylcyclohexyl)sulfanyl-4-ethoxyaniline
SMILESCCOc1ccc(N)c(SC2CC(C)CC(C)C2)c1
InChIInChI=1S/C16H25NOS/c1-4-18-13-5-6-15(17)16(10-13)19-14-8-11(2)7-12(3)9-14/h5-6,10-12,14H,4,7-9,17H2,1-3H3
InChIKeyWFUIOFOYJHWJHX-UHFFFAOYSA-N
MW279.45 g/mol
LogP4.58
Rot. Bonds4

About 2-(3,5-dimethylcyclohexyl)sulfanyl-4-ethoxyaniline

2-(3,5-dimethylcyclohexyl)sulfanyl-4-ethoxyaniline (PubChem CID 79527602) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 2-(3,5-dimethylcyclohexyl)sulfanyl-4-ethoxyaniline.

Molecular Properties

Compound Name2-(3,5-dimethylcyclohexyl)sulfanyl-4-ethoxyaniline
PubChem CID79527602
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name2-(3,5-dimethylcyclohexyl)sulfanyl-4-ethoxyaniline
SMILESCCOc1ccc(N)c(SC2CC(C)CC(C)C2)c1
InChIInChI=1S/C16H25NOS/c1-4-18-13-5-6-15(17)16(10-13)19-14-8-11(2)7-12(3)9-14/h5-6,10-12,14H,4,7-9,17H2,1-3H3
InChIKeyWFUIOFOYJHWJHX-UHFFFAOYSA-N
XLogP4.58
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexylsulfanyl-4-ethoxyaniline
CID 79526853
2-(2-aminocyclopentyl)sulfanyl-4-ethoxyaniline
CID 80662520
4-ethoxy-2-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylaniline
CID 114621555
2-(2-cyclopropylethylsulfanyl)-4-ethoxyaniline
CID 79527674
4-ethoxy-2-(trifluoromethylsulfanyl)aniline
CID 79526639
2-(2-amino-5-ethoxyphenyl)sulfanyl-2-fluoroacetic acid
CID 79512385
2-cyclopentylsulfanyl-4-methoxyaniline
CID 79518058
1-amino-3-(2-amino-5-ethoxyphenyl)sulfanylpropan-2-ol
CID 104643517
5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyrrolidin-2-one
CID 107530273
4-ethoxy-2-(3-methylbut-2-enylsulfanyl)aniline
CID 79526787
2-(2-butoxyethylsulfanyl)-4-ethoxyaniline
CID 79526708
4-ethoxy-2-(3-methylsulfonylpropylsulfanyl)aniline
CID 79526633

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylcyclohexyl)sulfanyl-4-ethoxyaniline?
The IUPAC name of 2-(3,5-dimethylcyclohexyl)sulfanyl-4-ethoxyaniline (CID 79527602) is 2-(3,5-dimethylcyclohexyl)sulfanyl-4-ethoxyaniline.
What is the SMILES notation for 2-(3,5-dimethylcyclohexyl)sulfanyl-4-ethoxyaniline?
The canonical SMILES for 2-(3,5-dimethylcyclohexyl)sulfanyl-4-ethoxyaniline is CCOc1ccc(N)c(SC2CC(C)CC(C)C2)c1.
What is the InChIKey of 2-(3,5-dimethylcyclohexyl)sulfanyl-4-ethoxyaniline?
The InChIKey is WFUIOFOYJHWJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-4-18-13-5-6-15(17)16(10-13)19-14-8-11(2)7-12(3)9-14/h5-6,10-12,14H,4,7-9,17H2,1-3H3.
What are the key properties of 2-(3,5-dimethylcyclohexyl)sulfanyl-4-ethoxyaniline?
2-(3,5-dimethylcyclohexyl)sulfanyl-4-ethoxyaniline has a molecular weight of 279.45 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylcyclohexyl)sulfanyl-4-ethoxyaniline is sourced from PubChem (CID 79527602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).