5-bromo-2-(1,3-thiazol-2-ylmethylsulfinyl)aniline

C10H9BrN2OS2 — CID 81184906

IUPAC5-bromo-2-(1,3-thiazol-2-ylmethylsulfinyl)aniline
SMILESNc1cc(Br)ccc1S(=O)Cc1nccs1
InChIInChI=1S/C10H9BrN2OS2/c11-7-1-2-9(8(12)5-7)16(14)6-10-13-3-4-15-10/h1-5H,6,12H2
InChIKeyIWCGIZFHQNJVHR-UHFFFAOYSA-N
MW317.23 g/mol
LogP2.80
Rot. Bonds3

About 5-bromo-2-(1,3-thiazol-2-ylmethylsulfinyl)aniline

5-bromo-2-(1,3-thiazol-2-ylmethylsulfinyl)aniline (PubChem CID 81184906) has the molecular formula C10H9BrN2OS2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 5-bromo-2-(1,3-thiazol-2-ylmethylsulfinyl)aniline.

Molecular Properties

Compound Name5-bromo-2-(1,3-thiazol-2-ylmethylsulfinyl)aniline
PubChem CID81184906
Molecular FormulaC10H9BrN2OS2
Molecular Weight317.23 g/mol
Exact Mass315.93
IUPAC Name5-bromo-2-(1,3-thiazol-2-ylmethylsulfinyl)aniline
SMILESNc1cc(Br)ccc1S(=O)Cc1nccs1
InChIInChI=1S/C10H9BrN2OS2/c11-7-1-2-9(8(12)5-7)16(14)6-10-13-3-4-15-10/h1-5H,6,12H2
InChIKeyIWCGIZFHQNJVHR-UHFFFAOYSA-N
XLogP2.80
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1,3-thiazol-2-ylmethylsulfinyl)aniline?
The IUPAC name of 5-bromo-2-(1,3-thiazol-2-ylmethylsulfinyl)aniline (CID 81184906) is 5-bromo-2-(1,3-thiazol-2-ylmethylsulfinyl)aniline.
What is the SMILES notation for 5-bromo-2-(1,3-thiazol-2-ylmethylsulfinyl)aniline?
The canonical SMILES for 5-bromo-2-(1,3-thiazol-2-ylmethylsulfinyl)aniline is Nc1cc(Br)ccc1S(=O)Cc1nccs1.
What is the InChIKey of 5-bromo-2-(1,3-thiazol-2-ylmethylsulfinyl)aniline?
The InChIKey is IWCGIZFHQNJVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2OS2/c11-7-1-2-9(8(12)5-7)16(14)6-10-13-3-4-15-10/h1-5H,6,12H2.
What are the key properties of 5-bromo-2-(1,3-thiazol-2-ylmethylsulfinyl)aniline?
5-bromo-2-(1,3-thiazol-2-ylmethylsulfinyl)aniline has a molecular weight of 317.23 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1,3-thiazol-2-ylmethylsulfinyl)aniline is sourced from PubChem (CID 81184906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).