4-bromo-2-(2-methylsulfonylethylsulfanyl)-1,3-thiazole

C6H8BrNO2S3 — CID 79398712

IUPAC4-bromo-2-(2-methylsulfonylethylsulfanyl)-1,3-thiazole
SMILESCS(=O)(=O)CCSc1nc(Br)cs1
InChIInChI=1S/C6H8BrNO2S3/c1-13(9,10)3-2-11-6-8-5(7)4-12-6/h4H,2-3H2,1H3
InChIKeyUAPDSQRYHCEGLN-UHFFFAOYSA-N
MW302.24 g/mol
LogP2.04
Rot. Bonds4

About 4-bromo-2-(2-methylsulfonylethylsulfanyl)-1,3-thiazole

4-bromo-2-(2-methylsulfonylethylsulfanyl)-1,3-thiazole (PubChem CID 79398712) has the molecular formula C6H8BrNO2S3 and a molecular weight of 302.24 g/mol. Its IUPAC name is 4-bromo-2-(2-methylsulfonylethylsulfanyl)-1,3-thiazole.

Molecular Properties

Compound Name4-bromo-2-(2-methylsulfonylethylsulfanyl)-1,3-thiazole
PubChem CID79398712
Molecular FormulaC6H8BrNO2S3
Molecular Weight302.24 g/mol
Exact Mass300.89
IUPAC Name4-bromo-2-(2-methylsulfonylethylsulfanyl)-1,3-thiazole
SMILESCS(=O)(=O)CCSc1nc(Br)cs1
InChIInChI=1S/C6H8BrNO2S3/c1-13(9,10)3-2-11-6-8-5(7)4-12-6/h4H,2-3H2,1H3
InChIKeyUAPDSQRYHCEGLN-UHFFFAOYSA-N
XLogP2.04
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-bromo-2-(2-methylsulfonylethylsulfanyl)-1,3-thiazole 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-bromo-2-(2-methylsulfonylethylsulfanyl)-1,3-thiazole?
The IUPAC name of 4-bromo-2-(2-methylsulfonylethylsulfanyl)-1,3-thiazole (CID 79398712) is 4-bromo-2-(2-methylsulfonylethylsulfanyl)-1,3-thiazole.
What is the SMILES notation for 4-bromo-2-(2-methylsulfonylethylsulfanyl)-1,3-thiazole?
The canonical SMILES for 4-bromo-2-(2-methylsulfonylethylsulfanyl)-1,3-thiazole is CS(=O)(=O)CCSc1nc(Br)cs1.
What is the InChIKey of 4-bromo-2-(2-methylsulfonylethylsulfanyl)-1,3-thiazole?
The InChIKey is UAPDSQRYHCEGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrNO2S3/c1-13(9,10)3-2-11-6-8-5(7)4-12-6/h4H,2-3H2,1H3.
What are the key properties of 4-bromo-2-(2-methylsulfonylethylsulfanyl)-1,3-thiazole?
4-bromo-2-(2-methylsulfonylethylsulfanyl)-1,3-thiazole has a molecular weight of 302.24 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-methylsulfonylethylsulfanyl)-1,3-thiazole is sourced from PubChem (CID 79398712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).