5-tert-butyl-2-ethenylsulfanylaniline

C12H17NS — CID 155118550

IUPAC5-tert-butyl-2-ethenylsulfanylaniline
SMILESC=CSc1ccc(C(C)(C)C)cc1N
InChIInChI=1S/C12H17NS/c1-5-14-11-7-6-9(8-10(11)13)12(2,3)4/h5-8H,1,13H2,2-4H3
InChIKeyAXDZJBCRUPMPPV-UHFFFAOYSA-N
MW207.34 g/mol
LogP3.80
Rot. Bonds2

About 5-tert-butyl-2-ethenylsulfanylaniline

5-tert-butyl-2-ethenylsulfanylaniline (PubChem CID 155118550) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 5-tert-butyl-2-ethenylsulfanylaniline.

Molecular Properties

Compound Name5-tert-butyl-2-ethenylsulfanylaniline
PubChem CID155118550
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name5-tert-butyl-2-ethenylsulfanylaniline
SMILESC=CSc1ccc(C(C)(C)C)cc1N
InChIInChI=1S/C12H17NS/c1-5-14-11-7-6-9(8-10(11)13)12(2,3)4/h5-8H,1,13H2,2-4H3
InChIKeyAXDZJBCRUPMPPV-UHFFFAOYSA-N
XLogP3.80
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.80
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 5-tert-butyl-2-ethenylsulfanylaniline?
The IUPAC name of 5-tert-butyl-2-ethenylsulfanylaniline (CID 155118550) is 5-tert-butyl-2-ethenylsulfanylaniline.
What is the SMILES notation for 5-tert-butyl-2-ethenylsulfanylaniline?
The canonical SMILES for 5-tert-butyl-2-ethenylsulfanylaniline is C=CSc1ccc(C(C)(C)C)cc1N.
What is the InChIKey of 5-tert-butyl-2-ethenylsulfanylaniline?
The InChIKey is AXDZJBCRUPMPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-5-14-11-7-6-9(8-10(11)13)12(2,3)4/h5-8H,1,13H2,2-4H3.
What are the key properties of 5-tert-butyl-2-ethenylsulfanylaniline?
5-tert-butyl-2-ethenylsulfanylaniline has a molecular weight of 207.34 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-ethenylsulfanylaniline is sourced from PubChem (CID 155118550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).