1-(4-bromophenyl)-2-(thiatriazol-5-ylsulfanyl)ethanone

C9H6BrN3OS2 — CID 4187899

IUPAC1-(4-bromophenyl)-2-(thiatriazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1nnns1)c1ccc(Br)cc1
InChIInChI=1S/C9H6BrN3OS2/c10-7-3-1-6(2-4-7)8(14)5-15-9-11-12-13-16-9/h1-4H,5H2
InChIKeyWYYOJMPFAKKSCY-UHFFFAOYSA-N
MW316.21 g/mol
LogP2.67
Rot. Bonds4

About 1-(4-bromophenyl)-2-(thiatriazol-5-ylsulfanyl)ethanone

1-(4-bromophenyl)-2-(thiatriazol-5-ylsulfanyl)ethanone (PubChem CID 4187899) has the molecular formula C9H6BrN3OS2 and a molecular weight of 316.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(thiatriazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(thiatriazol-5-ylsulfanyl)ethanone
PubChem CID4187899
Molecular FormulaC9H6BrN3OS2
Molecular Weight316.21 g/mol
Exact Mass314.91
IUPAC Name1-(4-bromophenyl)-2-(thiatriazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1nnns1)c1ccc(Br)cc1
InChIInChI=1S/C9H6BrN3OS2/c10-7-3-1-6(2-4-7)8(14)5-15-9-11-12-13-16-9/h1-4H,5H2
InChIKeyWYYOJMPFAKKSCY-UHFFFAOYSA-N
XLogP2.67
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30399584
1-(4-bromophenyl)-2-pyrimidin-2-ylsulfanylethanone
CID 4644017
1-(4-bromophenyl)-2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)ethanone
CID 603215
2-[2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
CID 24589876
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenylethanone
CID 3406773
2-bromo-N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 42805848
7-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 978872
1-(4-bromophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 4814776
2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 118047591
1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 603206
1-(4-bromophenyl)-2-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-imidazo[4,5-d]pyridazin-7-yl]sulfanyl]ethanone
CID 5356674
1-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone
CID 91880273

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(thiatriazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(thiatriazol-5-ylsulfanyl)ethanone (CID 4187899) is 1-(4-bromophenyl)-2-(thiatriazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(thiatriazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(thiatriazol-5-ylsulfanyl)ethanone is O=C(CSc1nnns1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(thiatriazol-5-ylsulfanyl)ethanone?
The InChIKey is WYYOJMPFAKKSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN3OS2/c10-7-3-1-6(2-4-7)8(14)5-15-9-11-12-13-16-9/h1-4H,5H2.
What are the key properties of 1-(4-bromophenyl)-2-(thiatriazol-5-ylsulfanyl)ethanone?
1-(4-bromophenyl)-2-(thiatriazol-5-ylsulfanyl)ethanone has a molecular weight of 316.21 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(thiatriazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 4187899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).