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

C11H9BrN2OS2 — CID 722460

IUPAC1-(4-bromophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C11H9BrN2OS2/c1-7-13-14-11(17-7)16-6-10(15)8-2-4-9(12)5-3-8/h2-5H,6H2,1H3
InChIKeyVJIPSGSCDRRYPF-UHFFFAOYSA-N
MW329.24 g/mol
LogP3.58
Rot. Bonds4

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

1-(4-bromophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (PubChem CID 722460) has the molecular formula C11H9BrN2OS2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
PubChem CID722460
Molecular FormulaC11H9BrN2OS2
Molecular Weight329.24 g/mol
Exact Mass327.93
IUPAC Name1-(4-bromophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C11H9BrN2OS2/c1-7-13-14-11(17-7)16-6-10(15)8-2-4-9(12)5-3-8/h2-5H,6H2,1H3
InChIKeyVJIPSGSCDRRYPF-UHFFFAOYSA-N
XLogP3.58
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 723650
1-(4-Isopropylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethanone
CID 2224324
4-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)butan-1-one
CID 2398937
1-(4-Fluorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 723651
1-(4-Bromophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]ethanone
CID 90666513
1-(4-Bromophenyl)-2-[(5-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-YL)sulfanyl]ethanone
CID 3129196
2-[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 722458
Cambridge id 6282712
CID 817672
1-(4-Tert-butylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one
CID 972503
1-(4-Fluoro-3-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 2969513
2-[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanone
CID 90666520
(E)-1-(4-fluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-en-1-one
CID 129175102

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (CID 722460) is 1-(4-bromophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is Cc1nnc(SCC(=O)c2ccc(Br)cc2)s1.
What is the InChIKey of 1-(4-bromophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is VJIPSGSCDRRYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2OS2/c1-7-13-14-11(17-7)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)sulfanyl]ethanone?
1-(4-bromophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 329.24 g/mol, XLogP of 3.58, 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)sulfanyl]ethanone is sourced from PubChem (CID 722460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).