4-tert-butylsulfanylaniline

C10H15NS — CID 10910177

IUPAC4-tert-butylsulfanylaniline
SMILESCC(C)(C)Sc1ccc(N)cc1
InChIInChI=1S/C10H15NS/c1-10(2,3)12-9-6-4-8(11)5-7-9/h4-7H,11H2,1-3H3
InChIKeyRIVJAEWJKBJWRF-UHFFFAOYSA-N
MW181.30 g/mol
LogP3.16
Rot. Bonds1

About 4-tert-butylsulfanylaniline

4-tert-butylsulfanylaniline (PubChem CID 10910177) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is 4-tert-butylsulfanylaniline.

Molecular Properties

Compound Name4-tert-butylsulfanylaniline
PubChem CID10910177
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name4-tert-butylsulfanylaniline
SMILESCC(C)(C)Sc1ccc(N)cc1
InChIInChI=1S/C10H15NS/c1-10(2,3)12-9-6-4-8(11)5-7-9/h4-7H,11H2,1-3H3
InChIKeyRIVJAEWJKBJWRF-UHFFFAOYSA-N
XLogP3.16
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 53.16
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-tert-butylsulfanylaniline?
The IUPAC name of 4-tert-butylsulfanylaniline (CID 10910177) is 4-tert-butylsulfanylaniline.
What is the SMILES notation for 4-tert-butylsulfanylaniline?
The canonical SMILES for 4-tert-butylsulfanylaniline is CC(C)(C)Sc1ccc(N)cc1.
What is the InChIKey of 4-tert-butylsulfanylaniline?
The InChIKey is RIVJAEWJKBJWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NS/c1-10(2,3)12-9-6-4-8(11)5-7-9/h4-7H,11H2,1-3H3.
What are the key properties of 4-tert-butylsulfanylaniline?
4-tert-butylsulfanylaniline has a molecular weight of 181.30 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanylaniline is sourced from PubChem (CID 10910177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).