5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole

C10H8BrN3O2S2 — CID 115558308

IUPAC5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(SCc2ccc(Br)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C10H8BrN3O2S2/c1-6-12-10(18-13-6)17-5-7-2-3-8(11)9(4-7)14(15)16/h2-4H,5H2,1H3
InChIKeyJEJVUXVINBDVJV-UHFFFAOYSA-N
MW346.23 g/mol
LogP3.81
Rot. Bonds4

About 5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole

5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole (PubChem CID 115558308) has the molecular formula C10H8BrN3O2S2 and a molecular weight of 346.23 g/mol. Its IUPAC name is 5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole
PubChem CID115558308
Molecular FormulaC10H8BrN3O2S2
Molecular Weight346.23 g/mol
Exact Mass344.92
IUPAC Name5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(SCc2ccc(Br)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C10H8BrN3O2S2/c1-6-12-10(18-13-6)17-5-7-2-3-8(11)9(4-7)14(15)16/h2-4H,5H2,1H3
InChIKeyJEJVUXVINBDVJV-UHFFFAOYSA-N
XLogP3.81
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromo-3-nitrophenyl)methylsulfanyl]pyrimidine
CID 113335384
5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole
CID 107349734
2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-6-nitroaniline
CID 107352812
1-bromo-2-nitro-4-(propylsulfanylmethyl)benzene
CID 115558251
2-[(4-bromo-3-nitrophenyl)methylsulfanyl]pyrazine
CID 113335400
5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 115558232
2-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetic acid
CID 105345287
1-bromo-4-[(2-fluorophenyl)sulfanylmethyl]-2-nitrobenzene
CID 113335380
[2-fluoro-5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]methanamine
CID 107880566
2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-chloropyridine
CID 115558295
N-[(4-bromo-3-nitrophenyl)methyl]-5-methylpyridin-3-amine
CID 103824089
1-bromo-4-(ethoxymethyl)-2-nitrobenzene
CID 115557939

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole?
The IUPAC name of 5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole (CID 115558308) is 5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole?
The canonical SMILES for 5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole is Cc1nsc(SCc2ccc(Br)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole?
The InChIKey is JEJVUXVINBDVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O2S2/c1-6-12-10(18-13-6)17-5-7-2-3-8(11)9(4-7)14(15)16/h2-4H,5H2,1H3.
What are the key properties of 5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole?
5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole has a molecular weight of 346.23 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 115558308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).