2-(4-tert-butylphenyl)sulfanylaniline

C16H19NS — CID 12026854

IUPAC2-(4-tert-butylphenyl)sulfanylaniline
SMILESCC(C)(C)c1ccc(Sc2ccccc2N)cc1
InChIInChI=1S/C16H19NS/c1-16(2,3)12-8-10-13(11-9-12)18-15-7-5-4-6-14(15)17/h4-11H,17H2,1-3H3
InChIKeyVOGSGYKQSQMMQF-UHFFFAOYSA-N
MW257.40 g/mol
LogP4.72
Rot. Bonds2

About 2-(4-tert-butylphenyl)sulfanylaniline

2-(4-tert-butylphenyl)sulfanylaniline (PubChem CID 12026854) has the molecular formula C16H19NS and a molecular weight of 257.40 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfanylaniline.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfanylaniline
PubChem CID12026854
Molecular FormulaC16H19NS
Molecular Weight257.40 g/mol
Exact Mass257.12
IUPAC Name2-(4-tert-butylphenyl)sulfanylaniline
SMILESCC(C)(C)c1ccc(Sc2ccccc2N)cc1
InChIInChI=1S/C16H19NS/c1-16(2,3)12-8-10-13(11-9-12)18-15-7-5-4-6-14(15)17/h4-11H,17H2,1-3H3
InChIKeyVOGSGYKQSQMMQF-UHFFFAOYSA-N
XLogP4.72
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 54.72
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 2-(4-tert-butylphenyl)sulfanylaniline?
The IUPAC name of 2-(4-tert-butylphenyl)sulfanylaniline (CID 12026854) is 2-(4-tert-butylphenyl)sulfanylaniline.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfanylaniline?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfanylaniline is CC(C)(C)c1ccc(Sc2ccccc2N)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfanylaniline?
The InChIKey is VOGSGYKQSQMMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NS/c1-16(2,3)12-8-10-13(11-9-12)18-15-7-5-4-6-14(15)17/h4-11H,17H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)sulfanylaniline?
2-(4-tert-butylphenyl)sulfanylaniline has a molecular weight of 257.40 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfanylaniline is sourced from PubChem (CID 12026854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).