2-(Allylthio)aniline

C9H11NS — CID 4962286

IUPAC2-prop-2-enylsulfanylaniline
SMILESC=CCSC1=CC=CC=C1N
InChIInChI=1S/C9H11NS/c1-2-7-11-9-6-4-3-5-8(9)10/h2-6H,1,7,10H2
InChIKeyHDIIJUUMINQFTP-UHFFFAOYSA-N
MW165.26 g/mol
LogP2.40
Rot. Bonds3

About 2-(Allylthio)aniline

2-(Allylthio)aniline (PubChem CID 4962286) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 2-prop-2-enylsulfanylaniline.

Molecular Properties

Compound Name2-(Allylthio)aniline
PubChem CID4962286
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name2-prop-2-enylsulfanylaniline
SMILESC=CCSC1=CC=CC=C1N
InChIInChI=1S/C9H11NS/c1-2-7-11-9-6-4-3-5-8(9)10/h2-6H,1,7,10H2
InChIKeyHDIIJUUMINQFTP-UHFFFAOYSA-N
XLogP2.40
TPSA51.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity125

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(Allylthio)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 2-(Allylthio)aniline?
The IUPAC name of 2-(Allylthio)aniline (CID 4962286) is 2-prop-2-enylsulfanylaniline.
What is the SMILES notation for 2-(Allylthio)aniline?
The canonical SMILES for 2-(Allylthio)aniline is C=CCSC1=CC=CC=C1N.
What is the InChIKey of 2-(Allylthio)aniline?
The InChIKey is HDIIJUUMINQFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-2-7-11-9-6-4-3-5-8(9)10/h2-6H,1,7,10H2.
What are the key properties of 2-(Allylthio)aniline?
2-(Allylthio)aniline has a molecular weight of 165.26 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(Allylthio)aniline is sourced from PubChem (CID 4962286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).