N-(3-ethoxycyclobutyl)-3-methylsulfanylaniline

C13H19NOS — CID 112561869

IUPACN-(3-ethoxycyclobutyl)-3-methylsulfanylaniline
SMILESCCOC1CC(Nc2cccc(SC)c2)C1
InChIInChI=1S/C13H19NOS/c1-3-15-12-7-11(8-12)14-10-5-4-6-13(9-10)16-2/h4-6,9,11-12,14H,3,7-8H2,1-2H3
InChIKeyXVRJKWVPIZNTKN-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.39
Rot. Bonds5

About N-(3-ethoxycyclobutyl)-3-methylsulfanylaniline

N-(3-ethoxycyclobutyl)-3-methylsulfanylaniline (PubChem CID 112561869) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is N-(3-ethoxycyclobutyl)-3-methylsulfanylaniline.

Molecular Properties

Compound NameN-(3-ethoxycyclobutyl)-3-methylsulfanylaniline
PubChem CID112561869
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC NameN-(3-ethoxycyclobutyl)-3-methylsulfanylaniline
SMILESCCOC1CC(Nc2cccc(SC)c2)C1
InChIInChI=1S/C13H19NOS/c1-3-15-12-7-11(8-12)14-10-5-4-6-13(9-10)16-2/h4-6,9,11-12,14H,3,7-8H2,1-2H3
InChIKeyXVRJKWVPIZNTKN-UHFFFAOYSA-N
XLogP3.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-(3-ethoxycyclobutyl)aniline
CID 112568351
1-N-(3-methylsulfanylphenyl)cyclobutane-1,3-diamine
CID 80559355
N-(3-ethoxycyclobutyl)-3-(trifluoromethyl)aniline
CID 112572842
N-[(1S,3R)-3-methylcyclopentyl]-3-methylsulfanylaniline
CID 95376135
3-bromo-N-(3-ethoxycyclobutyl)-4-fluoroaniline
CID 115929864
N-(4-tert-butylcyclohexyl)-3-methylsulfanylaniline
CID 28533619
N-(3-methylsulfanylphenyl)oxepan-4-amine
CID 65076766
2,2-dimethyl-N-(3-methylsulfanylphenyl)-1,3-dioxan-5-amine
CID 106657980
N-(3-ethoxycyclobutyl)quinolin-6-amine
CID 112573906
4-N-(3-ethoxycyclobutyl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
CID 115918954
2-chloro-4-N-(3-ethoxycyclobutyl)-1-N,1-N-dimethylbenzene-1,4-diamine
CID 112573937
4-(3-methylsulfanylanilino)piperidine-1-carboxamide
CID 43757325

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxycyclobutyl)-3-methylsulfanylaniline?
The IUPAC name of N-(3-ethoxycyclobutyl)-3-methylsulfanylaniline (CID 112561869) is N-(3-ethoxycyclobutyl)-3-methylsulfanylaniline.
What is the SMILES notation for N-(3-ethoxycyclobutyl)-3-methylsulfanylaniline?
The canonical SMILES for N-(3-ethoxycyclobutyl)-3-methylsulfanylaniline is CCOC1CC(Nc2cccc(SC)c2)C1.
What is the InChIKey of N-(3-ethoxycyclobutyl)-3-methylsulfanylaniline?
The InChIKey is XVRJKWVPIZNTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-3-15-12-7-11(8-12)14-10-5-4-6-13(9-10)16-2/h4-6,9,11-12,14H,3,7-8H2,1-2H3.
What are the key properties of N-(3-ethoxycyclobutyl)-3-methylsulfanylaniline?
N-(3-ethoxycyclobutyl)-3-methylsulfanylaniline has a molecular weight of 237.37 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxycyclobutyl)-3-methylsulfanylaniline is sourced from PubChem (CID 112561869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).