2-(disulfanyl)aniline

C6H7NS2 — CID 19418357

IUPAC2-(disulfanyl)aniline
SMILESNc1ccccc1SS
InChIInChI=1S/C6H7NS2/c7-5-3-1-2-4-6(5)9-8/h1-4,8H,7H2
InChIKeyUJGUKIGRNYAFQC-UHFFFAOYSA-N
MW157.26 g/mol
LogP2.21
Rot. Bonds1

About 2-(disulfanyl)aniline

2-(disulfanyl)aniline (PubChem CID 19418357) has the molecular formula C6H7NS2 and a molecular weight of 157.26 g/mol. Its IUPAC name is 2-(disulfanyl)aniline.

Molecular Properties

Compound Name2-(disulfanyl)aniline
PubChem CID19418357
Molecular FormulaC6H7NS2
Molecular Weight157.26 g/mol
Exact Mass157.00
IUPAC Name2-(disulfanyl)aniline
SMILESNc1ccccc1SS
InChIInChI=1S/C6H7NS2/c7-5-3-1-2-4-6(5)9-8/h1-4,8H,7H2
InChIKeyUJGUKIGRNYAFQC-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(disulfanyl)aniline?
The IUPAC name of 2-(disulfanyl)aniline (CID 19418357) is 2-(disulfanyl)aniline.
What is the SMILES notation for 2-(disulfanyl)aniline?
The canonical SMILES for 2-(disulfanyl)aniline is Nc1ccccc1SS.
What is the InChIKey of 2-(disulfanyl)aniline?
The InChIKey is UJGUKIGRNYAFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NS2/c7-5-3-1-2-4-6(5)9-8/h1-4,8H,7H2.
What are the key properties of 2-(disulfanyl)aniline?
2-(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 2-(disulfanyl)aniline is sourced from PubChem (CID 19418357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).