4-(1,3-thiazol-2-yldisulfanyl)aniline

C9H8N2S3 — CID 162672513

IUPAC4-(1,3-thiazol-2-yldisulfanyl)aniline
SMILESNc1ccc(SSc2nccs2)cc1
InChIInChI=1S/C9H8N2S3/c10-7-1-3-8(4-2-7)13-14-9-11-5-6-12-9/h1-6H,10H2
InChIKeySEOCWEZOTVCXBR-UHFFFAOYSA-N
MW240.38 g/mol
LogP3.52
Rot. Bonds3

About 4-(1,3-thiazol-2-yldisulfanyl)aniline

4-(1,3-thiazol-2-yldisulfanyl)aniline (PubChem CID 162672513) has the molecular formula C9H8N2S3 and a molecular weight of 240.38 g/mol. Its IUPAC name is 4-(1,3-thiazol-2-yldisulfanyl)aniline.

Molecular Properties

Compound Name4-(1,3-thiazol-2-yldisulfanyl)aniline
PubChem CID162672513
Molecular FormulaC9H8N2S3
Molecular Weight240.38 g/mol
Exact Mass239.98
IUPAC Name4-(1,3-thiazol-2-yldisulfanyl)aniline
SMILESNc1ccc(SSc2nccs2)cc1
InChIInChI=1S/C9H8N2S3/c10-7-1-3-8(4-2-7)13-14-9-11-5-6-12-9/h1-6H,10H2
InChIKeySEOCWEZOTVCXBR-UHFFFAOYSA-N
XLogP3.52
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.38
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazol-2-yldisulfanyl)aniline?
The IUPAC name of 4-(1,3-thiazol-2-yldisulfanyl)aniline (CID 162672513) is 4-(1,3-thiazol-2-yldisulfanyl)aniline.
What is the SMILES notation for 4-(1,3-thiazol-2-yldisulfanyl)aniline?
The canonical SMILES for 4-(1,3-thiazol-2-yldisulfanyl)aniline is Nc1ccc(SSc2nccs2)cc1.
What is the InChIKey of 4-(1,3-thiazol-2-yldisulfanyl)aniline?
The InChIKey is SEOCWEZOTVCXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S3/c10-7-1-3-8(4-2-7)13-14-9-11-5-6-12-9/h1-6H,10H2.
What are the key properties of 4-(1,3-thiazol-2-yldisulfanyl)aniline?
4-(1,3-thiazol-2-yldisulfanyl)aniline has a molecular weight of 240.38 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazol-2-yldisulfanyl)aniline is sourced from PubChem (CID 162672513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).