3-[1-(ethylsulfanylmethyl)cyclobutyl]aniline

C13H19NS — CID 115033022

IUPAC3-[1-(ethylsulfanylmethyl)cyclobutyl]aniline
SMILESCCSCC1(c2cccc(N)c2)CCC1
InChIInChI=1S/C13H19NS/c1-2-15-10-13(7-4-8-13)11-5-3-6-12(14)9-11/h3,5-6,9H,2,4,7-8,10,14H2,1H3
InChIKeyZASHZFNRIGIAFS-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.44
Rot. Bonds4

About 3-[1-(ethylsulfanylmethyl)cyclobutyl]aniline

3-[1-(ethylsulfanylmethyl)cyclobutyl]aniline (PubChem CID 115033022) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 3-[1-(ethylsulfanylmethyl)cyclobutyl]aniline.

Molecular Properties

Compound Name3-[1-(ethylsulfanylmethyl)cyclobutyl]aniline
PubChem CID115033022
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name3-[1-(ethylsulfanylmethyl)cyclobutyl]aniline
SMILESCCSCC1(c2cccc(N)c2)CCC1
InChIInChI=1S/C13H19NS/c1-2-15-10-13(7-4-8-13)11-5-3-6-12(14)9-11/h3,5-6,9H,2,4,7-8,10,14H2,1H3
InChIKeyZASHZFNRIGIAFS-UHFFFAOYSA-N
XLogP3.44
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-[1-(ethylsulfanylmethyl)cyclobutyl]benzene
CID 115052251
3-[1-(aminomethyl)cyclopropyl]aniline
CID 82275301
3-[1-(1-fluoroethyl)cyclobutyl]aniline
CID 84720155
3-(1-aminocyclopentyl)aniline
CID 117047301
3-[1-(propan-2-ylsulfanylmethyl)cyclobutyl]phenol
CID 115041780
1-(3-aminophenyl)-2-ethylcyclopropane-1-carbonitrile
CID 103193954
3-(3-aminophenyl)-1-ethylpiperidin-3-ol
CID 25223580
N-[[1-(3-methylphenyl)cyclobutyl]methyl]ethanamine
CID 62596821
3-[1-(aminomethyl)cyclobutyl]-N,N-dimethylaniline
CID 82609365
3-[1-(1-fluoroethyl)cyclopropyl]aniline
CID 84718251
4-[3-[1-(aminomethyl)cyclobutyl]phenoxy]aniline
CID 116996678
1-[3-[1-(aminomethyl)cyclobutyl]phenyl]ethanol
CID 117113123

Frequently Asked Questions

What is the IUPAC name of 3-[1-(ethylsulfanylmethyl)cyclobutyl]aniline?
The IUPAC name of 3-[1-(ethylsulfanylmethyl)cyclobutyl]aniline (CID 115033022) is 3-[1-(ethylsulfanylmethyl)cyclobutyl]aniline.
What is the SMILES notation for 3-[1-(ethylsulfanylmethyl)cyclobutyl]aniline?
The canonical SMILES for 3-[1-(ethylsulfanylmethyl)cyclobutyl]aniline is CCSCC1(c2cccc(N)c2)CCC1.
What is the InChIKey of 3-[1-(ethylsulfanylmethyl)cyclobutyl]aniline?
The InChIKey is ZASHZFNRIGIAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-2-15-10-13(7-4-8-13)11-5-3-6-12(14)9-11/h3,5-6,9H,2,4,7-8,10,14H2,1H3.
What are the key properties of 3-[1-(ethylsulfanylmethyl)cyclobutyl]aniline?
3-[1-(ethylsulfanylmethyl)cyclobutyl]aniline has a molecular weight of 221.37 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(ethylsulfanylmethyl)cyclobutyl]aniline is sourced from PubChem (CID 115033022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).