aniline;ethylcyclohexane;methanamine;methylsulfanylbenzene;methylsulfanylcyclohexane

C29H50N2S2 — CID 91355502

IUPACaniline;ethylcyclohexane;methanamine;methylsulfanylbenzene;methylsulfanylcyclohexane
SMILESCCC1CCCCC1.CN.CSC1CCCCC1.CSc1ccccc1.Nc1ccccc1
InChIInChI=1S/C8H16.C7H14S.C7H8S.C6H7N.CH5N/c1-2-8-6-4-3-5-7-8;2*1-8-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;1-2/h8H,2-7H2,1H3;7H,2-6H2,1H3;2-6H,1H3;1-5H,7H2;2H2,1H3
InChIKeyVAQUDFQXQIBNKE-UHFFFAOYSA-N
MW490.87 g/mol
LogP8.91
Rot. Bonds3

About aniline;ethylcyclohexane;methanamine;methylsulfanylbenzene;methylsulfanylcyclohexane

aniline;ethylcyclohexane;methanamine;methylsulfanylbenzene;methylsulfanylcyclohexane (PubChem CID 91355502) has the molecular formula C29H50N2S2 and a molecular weight of 490.87 g/mol. Its IUPAC name is aniline;ethylcyclohexane;methanamine;methylsulfanylbenzene;methylsulfanylcyclohexane.

Molecular Properties

Compound Nameaniline;ethylcyclohexane;methanamine;methylsulfanylbenzene;methylsulfanylcyclohexane
PubChem CID91355502
Molecular FormulaC29H50N2S2
Molecular Weight490.87 g/mol
Exact Mass490.34
IUPAC Nameaniline;ethylcyclohexane;methanamine;methylsulfanylbenzene;methylsulfanylcyclohexane
SMILESCCC1CCCCC1.CN.CSC1CCCCC1.CSc1ccccc1.Nc1ccccc1
InChIInChI=1S/C8H16.C7H14S.C7H8S.C6H7N.CH5N/c1-2-8-6-4-3-5-7-8;2*1-8-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;1-2/h8H,2-7H2,1H3;7H,2-6H2,1H3;2-6H,1H3;1-5H,7H2;2H2,1H3
InChIKeyVAQUDFQXQIBNKE-UHFFFAOYSA-N
XLogP8.91
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.87
LogP ≤ 58.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methanamine;methylsulfanylcyclohexane
CID 143239211
ethylcyclohexane;phenol
CID 174842147
ethylcyclopentane;methanamine
CID 142068671
cyclobutane;cycloheptane;cyclooctane;cyclopentane;ethylcyclohexane
CID 159227929
aniline;cyclobutane
CID 174919664
3-cycloheptylsulfanylaniline
CID 82929136
1,1'-biphenyl;ethane;ethylbenzene;ethylcyclohexane;propane
CID 160751145
ethylcyclohexane;formonitrile
CID 174889190
ethylcyclobutane;methanamine
CID 175532329
hydrogen peroxide;methylsulfanylbenzene
CID 87661079
ethylcyclooctane;fluoromethane
CID 174962953
aniline;3-(cyclopentylmethyl)-4-methyl-1,2,4-triazole
CID 178119274

Frequently Asked Questions

What is the IUPAC name of aniline;ethylcyclohexane;methanamine;methylsulfanylbenzene;methylsulfanylcyclohexane?
The IUPAC name of aniline;ethylcyclohexane;methanamine;methylsulfanylbenzene;methylsulfanylcyclohexane (CID 91355502) is aniline;ethylcyclohexane;methanamine;methylsulfanylbenzene;methylsulfanylcyclohexane.
What is the SMILES notation for aniline;ethylcyclohexane;methanamine;methylsulfanylbenzene;methylsulfanylcyclohexane?
The canonical SMILES for aniline;ethylcyclohexane;methanamine;methylsulfanylbenzene;methylsulfanylcyclohexane is CCC1CCCCC1.CN.CSC1CCCCC1.CSc1ccccc1.Nc1ccccc1.
What is the InChIKey of aniline;ethylcyclohexane;methanamine;methylsulfanylbenzene;methylsulfanylcyclohexane?
The InChIKey is VAQUDFQXQIBNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16.C7H14S.C7H8S.C6H7N.CH5N/c1-2-8-6-4-3-5-7-8;2*1-8-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;1-2/h8H,2-7H2,1H3;7H,2-6H2,1H3;2-6H,1H3;1-5H,7H2;2H2,1H3.
What are the key properties of aniline;ethylcyclohexane;methanamine;methylsulfanylbenzene;methylsulfanylcyclohexane?
aniline;ethylcyclohexane;methanamine;methylsulfanylbenzene;methylsulfanylcyclohexane has a molecular weight of 490.87 g/mol, XLogP of 8.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;ethylcyclohexane;methanamine;methylsulfanylbenzene;methylsulfanylcyclohexane is sourced from PubChem (CID 91355502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).