N-(2-ethylsulfanylethyl)-4-propan-2-ylaniline

C13H21NS — CID 115882001

IUPACN-(2-ethylsulfanylethyl)-4-propan-2-ylaniline
SMILESCCSCCNc1ccc(C(C)C)cc1
InChIInChI=1S/C13H21NS/c1-4-15-10-9-14-13-7-5-12(6-8-13)11(2)3/h5-8,11,14H,4,9-10H2,1-3H3
InChIKeyOIAGBIMRGYWZDI-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.97
Rot. Bonds6

About N-(2-ethylsulfanylethyl)-4-propan-2-ylaniline

N-(2-ethylsulfanylethyl)-4-propan-2-ylaniline (PubChem CID 115882001) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is N-(2-ethylsulfanylethyl)-4-propan-2-ylaniline.

Molecular Properties

Compound NameN-(2-ethylsulfanylethyl)-4-propan-2-ylaniline
PubChem CID115882001
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC NameN-(2-ethylsulfanylethyl)-4-propan-2-ylaniline
SMILESCCSCCNc1ccc(C(C)C)cc1
InChIInChI=1S/C13H21NS/c1-4-15-10-9-14-13-7-5-12(6-8-13)11(2)3/h5-8,11,14H,4,9-10H2,1-3H3
InChIKeyOIAGBIMRGYWZDI-UHFFFAOYSA-N
XLogP3.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-phenylsulfanylethyl)-4-propan-2-ylaniline
CID 79211777
4-chloro-N-(2-ethylsulfanylethyl)-3-fluoroaniline
CID 115882008
CID 59694605
CID 59694605
N'-(4-propan-2-ylphenyl)hexane-1,6-diamine
CID 83952205
N-(2-methylpentyl)-4-propan-2-ylaniline
CID 43103738
N-(2-ethylsulfanylethyl)-2-methylsulfanylaniline
CID 104667745
N-(2-propylsulfanylethyl)aniline
CID 62577965
1-N,4-N-bis(4-propan-2-ylphenyl)benzene-1,4-diamine
CID 71359938
5-chloro-N-(2-ethylsulfanylethyl)-2-methylaniline
CID 115881982
N-[3-(4-methylphenoxy)propyl]-4-propan-2-ylaniline
CID 82096139
4-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
CID 61491160
N-[(2-fluorophenyl)methyl]-4-propan-2-ylaniline
CID 28551331

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfanylethyl)-4-propan-2-ylaniline?
The IUPAC name of N-(2-ethylsulfanylethyl)-4-propan-2-ylaniline (CID 115882001) is N-(2-ethylsulfanylethyl)-4-propan-2-ylaniline.
What is the SMILES notation for N-(2-ethylsulfanylethyl)-4-propan-2-ylaniline?
The canonical SMILES for N-(2-ethylsulfanylethyl)-4-propan-2-ylaniline is CCSCCNc1ccc(C(C)C)cc1.
What is the InChIKey of N-(2-ethylsulfanylethyl)-4-propan-2-ylaniline?
The InChIKey is OIAGBIMRGYWZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-4-15-10-9-14-13-7-5-12(6-8-13)11(2)3/h5-8,11,14H,4,9-10H2,1-3H3.
What are the key properties of N-(2-ethylsulfanylethyl)-4-propan-2-ylaniline?
N-(2-ethylsulfanylethyl)-4-propan-2-ylaniline has a molecular weight of 223.38 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfanylethyl)-4-propan-2-ylaniline is sourced from PubChem (CID 115882001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).