5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline

C18H31NS — CID 10357071

IUPAC5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline
SMILESCCCCC(CC)CSc1ccc(C(C)(C)C)cc1N
InChIInChI=1S/C18H31NS/c1-6-8-9-14(7-2)13-20-17-11-10-15(12-16(17)19)18(3,4)5/h10-12,14H,6-9,13,19H2,1-5H3
InChIKeyAVLSDPRGRUUKBD-UHFFFAOYSA-N
MW293.52 g/mol
LogP5.87
Rot. Bonds7

About 5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline

5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline (PubChem CID 10357071) has the molecular formula C18H31NS and a molecular weight of 293.52 g/mol. Its IUPAC name is 5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline.

Molecular Properties

Compound Name5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline
PubChem CID10357071
Molecular FormulaC18H31NS
Molecular Weight293.52 g/mol
Exact Mass293.22
IUPAC Name5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline
SMILESCCCCC(CC)CSc1ccc(C(C)(C)C)cc1N
InChIInChI=1S/C18H31NS/c1-6-8-9-14(7-2)13-20-17-11-10-15(12-16(17)19)18(3,4)5/h10-12,14H,6-9,13,19H2,1-5H3
InChIKeyAVLSDPRGRUUKBD-UHFFFAOYSA-N
XLogP5.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.52
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline?
The IUPAC name of 5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline (CID 10357071) is 5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline.
What is the SMILES notation for 5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline?
The canonical SMILES for 5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline is CCCCC(CC)CSc1ccc(C(C)(C)C)cc1N.
What is the InChIKey of 5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline?
The InChIKey is AVLSDPRGRUUKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NS/c1-6-8-9-14(7-2)13-20-17-11-10-15(12-16(17)19)18(3,4)5/h10-12,14H,6-9,13,19H2,1-5H3.
What are the key properties of 5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline?
5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline has a molecular weight of 293.52 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline is sourced from PubChem (CID 10357071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).