2-[(4-bromophenyl)disulfanyl]-5-methyl-1,3,4-thiadiazole

C9H7BrN2S3 — CID 71681382

IUPAC2-[(4-bromophenyl)disulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(SSc2ccc(Br)cc2)s1
InChIInChI=1S/C9H7BrN2S3/c1-6-11-12-9(13-6)15-14-8-4-2-7(10)3-5-8/h2-5H,1H3
InChIKeyTVQWTXUDBAUUAC-UHFFFAOYSA-N
MW319.27 g/mol
LogP4.41
Rot. Bonds3

About 2-[(4-bromophenyl)disulfanyl]-5-methyl-1,3,4-thiadiazole

2-[(4-bromophenyl)disulfanyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 71681382) has the molecular formula C9H7BrN2S3 and a molecular weight of 319.27 g/mol. Its IUPAC name is 2-[(4-bromophenyl)disulfanyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-bromophenyl)disulfanyl]-5-methyl-1,3,4-thiadiazole
PubChem CID71681382
Molecular FormulaC9H7BrN2S3
Molecular Weight319.27 g/mol
Exact Mass317.90
IUPAC Name2-[(4-bromophenyl)disulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(SSc2ccc(Br)cc2)s1
InChIInChI=1S/C9H7BrN2S3/c1-6-11-12-9(13-6)15-14-8-4-2-7(10)3-5-8/h2-5H,1H3
InChIKeyTVQWTXUDBAUUAC-UHFFFAOYSA-N
XLogP4.41
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-Bromophenyl)sulfonylethylsulfanyl]-5-methyl-1,3,4-thiadiazole
CID 41957882
2-Bromo-5-(4-bromophenyl)sulfanyl-1,3,4-thiadiazole
CID 64625139
2-Methyl-5-(phenyldisulfanyl)-1,3,4-thiadiazole
CID 71681233
2-[(2-Bromophenyl)sulfanylmethyl]-5-chloro-1,3,4-thiadiazole
CID 80607382
2-[(4-Bromophenyl)sulfanylmethyl]-5-chloro-1,3,4-thiadiazole
CID 80607483
2-[(3-Bromophenyl)sulfanylmethyl]-5-chloro-1,3,4-thiadiazole
CID 80607592

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)disulfanyl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-bromophenyl)disulfanyl]-5-methyl-1,3,4-thiadiazole (CID 71681382) is 2-[(4-bromophenyl)disulfanyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-bromophenyl)disulfanyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-bromophenyl)disulfanyl]-5-methyl-1,3,4-thiadiazole is Cc1nnc(SSc2ccc(Br)cc2)s1.
What is the InChIKey of 2-[(4-bromophenyl)disulfanyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is TVQWTXUDBAUUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2S3/c1-6-11-12-9(13-6)15-14-8-4-2-7(10)3-5-8/h2-5H,1H3.
What are the key properties of 2-[(4-bromophenyl)disulfanyl]-5-methyl-1,3,4-thiadiazole?
2-[(4-bromophenyl)disulfanyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 319.27 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)disulfanyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 71681382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).