1-(4-bromophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]ethanone

C11H9BrN2O2S2 — CID 90666513

IUPAC1-(4-bromophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]ethanone
SMILESCc1nnc(S(=O)CC(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C11H9BrN2O2S2/c1-7-13-14-11(17-7)18(16)6-10(15)8-2-4-9(12)5-3-8/h2-5H,6H2,1H3
InChIKeyHULCGQFVVOKRDW-UHFFFAOYSA-N
MW345.24 g/mol
LogP2.60
Rot. Bonds4

About 1-(4-bromophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]ethanone

1-(4-bromophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]ethanone (PubChem CID 90666513) has the molecular formula C11H9BrN2O2S2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]ethanone
PubChem CID90666513
Molecular FormulaC11H9BrN2O2S2
Molecular Weight345.24 g/mol
Exact Mass343.93
IUPAC Name1-(4-bromophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]ethanone
SMILESCc1nnc(S(=O)CC(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C11H9BrN2O2S2/c1-7-13-14-11(17-7)18(16)6-10(15)8-2-4-9(12)5-3-8/h2-5H,6H2,1H3
InChIKeyHULCGQFVVOKRDW-UHFFFAOYSA-N
XLogP2.60
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-bromophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]ethanone 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 1-(4-bromophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]ethanone (CID 90666513) is 1-(4-bromophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]ethanone is Cc1nnc(S(=O)CC(=O)c2ccc(Br)cc2)s1.
What is the InChIKey of 1-(4-bromophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]ethanone?
The InChIKey is HULCGQFVVOKRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2S2/c1-7-13-14-11(17-7)18(16)6-10(15)8-2-4-9(12)5-3-8/h2-5H,6H2,1H3.
What are the key properties of 1-(4-bromophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]ethanone?
1-(4-bromophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]ethanone has a molecular weight of 345.24 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]ethanone is sourced from PubChem (CID 90666513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).