4-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline

C13H21NS — CID 107748694

IUPAC4-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline
SMILESCC(SC(C)C(C)C)c1ccc(N)cc1
InChIInChI=1S/C13H21NS/c1-9(2)10(3)15-11(4)12-5-7-13(14)8-6-12/h5-11H,14H2,1-4H3
InChIKeyWHVBHHGWLOTGLW-UHFFFAOYSA-N
MW223.38 g/mol
LogP4.11
Rot. Bonds4

About 4-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline

4-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline (PubChem CID 107748694) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 4-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline.

Molecular Properties

Compound Name4-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline
PubChem CID107748694
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name4-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline
SMILESCC(SC(C)C(C)C)c1ccc(N)cc1
InChIInChI=1S/C13H21NS/c1-9(2)10(3)15-11(4)12-5-7-13(14)8-6-12/h5-11H,14H2,1-4H3
InChIKeyWHVBHHGWLOTGLW-UHFFFAOYSA-N
XLogP4.11
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline?
The IUPAC name of 4-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline (CID 107748694) is 4-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline.
What is the SMILES notation for 4-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline?
The canonical SMILES for 4-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline is CC(SC(C)C(C)C)c1ccc(N)cc1.
What is the InChIKey of 4-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline?
The InChIKey is WHVBHHGWLOTGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-9(2)10(3)15-11(4)12-5-7-13(14)8-6-12/h5-11H,14H2,1-4H3.
What are the key properties of 4-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline?
4-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline has a molecular weight of 223.38 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline is sourced from PubChem (CID 107748694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).