4-[2-(2-methylbutylsulfanyl)ethyl]aniline

C13H21NS — CID 107748838

IUPAC4-[2-(2-methylbutylsulfanyl)ethyl]aniline
SMILESCCC(C)CSCCc1ccc(N)cc1
InChIInChI=1S/C13H21NS/c1-3-11(2)10-15-9-8-12-4-6-13(14)7-5-12/h4-7,11H,3,8-10,14H2,1-2H3
InChIKeyVIZSRTWQHNRROP-UHFFFAOYSA-N
MW223.39 g/mol
LogP3.59
Rot. Bonds6

About 4-[2-(2-methylbutylsulfanyl)ethyl]aniline

4-[2-(2-methylbutylsulfanyl)ethyl]aniline (PubChem CID 107748838) has the molecular formula C13H21NS and a molecular weight of 223.39 g/mol. Its IUPAC name is 4-[2-(2-methylbutylsulfanyl)ethyl]aniline.

Molecular Properties

Compound Name4-[2-(2-methylbutylsulfanyl)ethyl]aniline
PubChem CID107748838
Molecular FormulaC13H21NS
Molecular Weight223.39 g/mol
Exact Mass223.14
IUPAC Name4-[2-(2-methylbutylsulfanyl)ethyl]aniline
SMILESCCC(C)CSCCc1ccc(N)cc1
InChIInChI=1S/C13H21NS/c1-3-11(2)10-15-9-8-12-4-6-13(14)7-5-12/h4-7,11H,3,8-10,14H2,1-2H3
InChIKeyVIZSRTWQHNRROP-UHFFFAOYSA-N
XLogP3.59
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2-methylbutylsulfanyl)propyl]aniline
CID 107754753
3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropan-1-ol
CID 66102649
4-[2-(2-methylpropylsulfanyl)ethyl]aniline
CID 43519820
3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropanal
CID 143562665
4-[2-(2-methylbutylsulfanyl)ethoxy]aniline
CID 107748817
2-(3-methylpentylsulfanyl)ethylbenzene
CID 153445059
3-[2-(4-aminophenyl)ethylsulfanyl]butan-2-ol
CID 107770408
2-amino-4-(2-methylbutylsulfanylmethyl)phenol
CID 107748818
4-[3-[ethyl(2-methylbutyl)amino]propyl]aniline
CID 115342218
4-[2-(methylaminosulfanyl)ethyl]aniline
CID 142803356
[4-(2-methylbutylsulfanylmethyl)phenyl]methanol
CID 103946497
4-(2-methylbutoxymethyl)aniline
CID 62103627

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylbutylsulfanyl)ethyl]aniline?
The IUPAC name of 4-[2-(2-methylbutylsulfanyl)ethyl]aniline (CID 107748838) is 4-[2-(2-methylbutylsulfanyl)ethyl]aniline.
What is the SMILES notation for 4-[2-(2-methylbutylsulfanyl)ethyl]aniline?
The canonical SMILES for 4-[2-(2-methylbutylsulfanyl)ethyl]aniline is CCC(C)CSCCc1ccc(N)cc1.
What is the InChIKey of 4-[2-(2-methylbutylsulfanyl)ethyl]aniline?
The InChIKey is VIZSRTWQHNRROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-3-11(2)10-15-9-8-12-4-6-13(14)7-5-12/h4-7,11H,3,8-10,14H2,1-2H3.
What are the key properties of 4-[2-(2-methylbutylsulfanyl)ethyl]aniline?
4-[2-(2-methylbutylsulfanyl)ethyl]aniline has a molecular weight of 223.39 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylbutylsulfanyl)ethyl]aniline is sourced from PubChem (CID 107748838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).