4-(disulfanyl)aniline

C6H7NS2 — CID 22253772

IUPAC4-(disulfanyl)aniline
SMILESNc1ccc(SS)cc1
InChIInChI=1S/C6H7NS2/c7-5-1-3-6(9-8)4-2-5/h1-4,8H,7H2
InChIKeyGCOZEKGOVFIGQW-UHFFFAOYSA-N
MW157.26 g/mol
LogP2.21
Rot. Bonds1

About 4-(disulfanyl)aniline

4-(disulfanyl)aniline (PubChem CID 22253772) has the molecular formula C6H7NS2 and a molecular weight of 157.26 g/mol. Its IUPAC name is 4-(disulfanyl)aniline.

Molecular Properties

Compound Name4-(disulfanyl)aniline
PubChem CID22253772
Molecular FormulaC6H7NS2
Molecular Weight157.26 g/mol
Exact Mass157.00
IUPAC Name4-(disulfanyl)aniline
SMILESNc1ccc(SS)cc1
InChIInChI=1S/C6H7NS2/c7-5-1-3-6(9-8)4-2-5/h1-4,8H,7H2
InChIKeyGCOZEKGOVFIGQW-UHFFFAOYSA-N
XLogP2.21
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-(disulfanyl)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-(disulfanyl)aniline?
The IUPAC name of 4-(disulfanyl)aniline (CID 22253772) is 4-(disulfanyl)aniline.
What is the SMILES notation for 4-(disulfanyl)aniline?
The canonical SMILES for 4-(disulfanyl)aniline is Nc1ccc(SS)cc1.
What is the InChIKey of 4-(disulfanyl)aniline?
The InChIKey is GCOZEKGOVFIGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NS2/c7-5-1-3-6(9-8)4-2-5/h1-4,8H,7H2.
What are the key properties of 4-(disulfanyl)aniline?
4-(disulfanyl)aniline has a molecular weight of 157.26 g/mol, XLogP of 2.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(disulfanyl)aniline is sourced from PubChem (CID 22253772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).