3-[(2-bromophenyl)sulfanylmethyl]-5-iodo-1,2,4-thiadiazole

C9H6BrIN2S2 — CID 102618710

IUPAC3-[(2-bromophenyl)sulfanylmethyl]-5-iodo-1,2,4-thiadiazole
SMILESBrc1ccccc1SCc1nsc(I)n1
InChIInChI=1S/C9H6BrIN2S2/c10-6-3-1-2-4-7(6)14-5-8-12-9(11)15-13-8/h1-4H,5H2
InChIKeyBFZHOCQBEIMMGL-UHFFFAOYSA-N
MW413.10 g/mol
LogP4.20
Rot. Bonds3

About 3-[(2-bromophenyl)sulfanylmethyl]-5-iodo-1,2,4-thiadiazole

3-[(2-bromophenyl)sulfanylmethyl]-5-iodo-1,2,4-thiadiazole (PubChem CID 102618710) has the molecular formula C9H6BrIN2S2 and a molecular weight of 413.10 g/mol. Its IUPAC name is 3-[(2-bromophenyl)sulfanylmethyl]-5-iodo-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-[(2-bromophenyl)sulfanylmethyl]-5-iodo-1,2,4-thiadiazole
PubChem CID102618710
Molecular FormulaC9H6BrIN2S2
Molecular Weight413.10 g/mol
Exact Mass411.82
IUPAC Name3-[(2-bromophenyl)sulfanylmethyl]-5-iodo-1,2,4-thiadiazole
SMILESBrc1ccccc1SCc1nsc(I)n1
InChIInChI=1S/C9H6BrIN2S2/c10-6-3-1-2-4-7(6)14-5-8-12-9(11)15-13-8/h1-4H,5H2
InChIKeyBFZHOCQBEIMMGL-UHFFFAOYSA-N
XLogP4.20
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.10
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-bromophenyl)sulfanylmethyl]-N-cyclopropyl-1,2,4-thiadiazol-5-amine
CID 66144310
2-[(2-bromophenyl)sulfanylmethyl]-5-iodo-N,6-dimethylpyrimidin-4-amine
CID 66307296
2-[(2-bromophenyl)sulfanylmethyl]-6-ethyl-5-iodopyrimidin-4-amine
CID 66300049
2-[2-[(2-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]propan-1-amine
CID 66144887
[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 66143050
3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine
CID 66094246
5-bromo-2-[(2-bromophenyl)sulfanylmethyl]-N,6-dimethylpyrimidin-4-amine
CID 66305665
2-[(2-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole
CID 66142867
2-[(2-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carbaldehyde
CID 66144495
5-bromo-2-[(2-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine
CID 66299959
5-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyridin-3-ol
CID 66145476
3-[(2-fluorophenyl)sulfanylmethyl]-N-methyl-1,2,4-thiadiazol-5-amine
CID 66083854

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)sulfanylmethyl]-5-iodo-1,2,4-thiadiazole?
The IUPAC name of 3-[(2-bromophenyl)sulfanylmethyl]-5-iodo-1,2,4-thiadiazole (CID 102618710) is 3-[(2-bromophenyl)sulfanylmethyl]-5-iodo-1,2,4-thiadiazole.
What is the SMILES notation for 3-[(2-bromophenyl)sulfanylmethyl]-5-iodo-1,2,4-thiadiazole?
The canonical SMILES for 3-[(2-bromophenyl)sulfanylmethyl]-5-iodo-1,2,4-thiadiazole is Brc1ccccc1SCc1nsc(I)n1.
What is the InChIKey of 3-[(2-bromophenyl)sulfanylmethyl]-5-iodo-1,2,4-thiadiazole?
The InChIKey is BFZHOCQBEIMMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrIN2S2/c10-6-3-1-2-4-7(6)14-5-8-12-9(11)15-13-8/h1-4H,5H2.
What are the key properties of 3-[(2-bromophenyl)sulfanylmethyl]-5-iodo-1,2,4-thiadiazole?
3-[(2-bromophenyl)sulfanylmethyl]-5-iodo-1,2,4-thiadiazole has a molecular weight of 413.10 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)sulfanylmethyl]-5-iodo-1,2,4-thiadiazole is sourced from PubChem (CID 102618710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).