4-(1,3,2-dithiarsinan-2-yl)aniline

C9H12AsNS2 — CID 10683647

IUPAC4-(1,3,2-dithiarsinan-2-yl)aniline
SMILESNc1ccc([As]2SCCCS2)cc1
InChIInChI=1S/C9H12AsNS2/c11-9-4-2-8(3-5-9)10-12-6-1-7-13-10/h2-5H,1,6-7,11H2
InChIKeyWONBTYJJKXSAKA-UHFFFAOYSA-N
MW273.26 g/mol
LogP1.83
Rot. Bonds1

About 4-(1,3,2-dithiarsinan-2-yl)aniline

4-(1,3,2-dithiarsinan-2-yl)aniline (PubChem CID 10683647) has the molecular formula C9H12AsNS2 and a molecular weight of 273.26 g/mol. Its IUPAC name is 4-(1,3,2-dithiarsinan-2-yl)aniline.

Molecular Properties

Compound Name4-(1,3,2-dithiarsinan-2-yl)aniline
PubChem CID10683647
Molecular FormulaC9H12AsNS2
Molecular Weight273.26 g/mol
Exact Mass272.96
IUPAC Name4-(1,3,2-dithiarsinan-2-yl)aniline
SMILESNc1ccc([As]2SCCCS2)cc1
InChIInChI=1S/C9H12AsNS2/c11-9-4-2-8(3-5-9)10-12-6-1-7-13-10/h2-5H,1,6-7,11H2
InChIKeyWONBTYJJKXSAKA-UHFFFAOYSA-N
XLogP1.83
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(1,3,2-dithiarsinan-2-yl)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 4-(1,3,2-dithiarsinan-2-yl)aniline?
The IUPAC name of 4-(1,3,2-dithiarsinan-2-yl)aniline (CID 10683647) is 4-(1,3,2-dithiarsinan-2-yl)aniline.
What is the SMILES notation for 4-(1,3,2-dithiarsinan-2-yl)aniline?
The canonical SMILES for 4-(1,3,2-dithiarsinan-2-yl)aniline is Nc1ccc([As]2SCCCS2)cc1.
What is the InChIKey of 4-(1,3,2-dithiarsinan-2-yl)aniline?
The InChIKey is WONBTYJJKXSAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12AsNS2/c11-9-4-2-8(3-5-9)10-12-6-1-7-13-10/h2-5H,1,6-7,11H2.
What are the key properties of 4-(1,3,2-dithiarsinan-2-yl)aniline?
4-(1,3,2-dithiarsinan-2-yl)aniline has a molecular weight of 273.26 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,2-dithiarsinan-2-yl)aniline is sourced from PubChem (CID 10683647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).