2-[4-(bromomethyl)phenyl]-1,3,4-thiadiazole

C9H7BrN2S — CID 86094021

IUPAC2-[4-(bromomethyl)phenyl]-1,3,4-thiadiazole
SMILESBrCc1ccc(-c2nncs2)cc1
InChIInChI=1S/C9H7BrN2S/c10-5-7-1-3-8(4-2-7)9-12-11-6-13-9/h1-4,6H,5H2
InChIKeyCGOKSMUIWCKIJT-UHFFFAOYSA-N
MW255.14 g/mol
LogP3.10
Rot. Bonds2

About 2-[4-(bromomethyl)phenyl]-1,3,4-thiadiazole

2-[4-(bromomethyl)phenyl]-1,3,4-thiadiazole (PubChem CID 86094021) has the molecular formula C9H7BrN2S and a molecular weight of 255.14 g/mol. Its IUPAC name is 2-[4-(bromomethyl)phenyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-(bromomethyl)phenyl]-1,3,4-thiadiazole
PubChem CID86094021
Molecular FormulaC9H7BrN2S
Molecular Weight255.14 g/mol
Exact Mass253.95
IUPAC Name2-[4-(bromomethyl)phenyl]-1,3,4-thiadiazole
SMILESBrCc1ccc(-c2nncs2)cc1
InChIInChI=1S/C9H7BrN2S/c10-5-7-1-3-8(4-2-7)9-12-11-6-13-9/h1-4,6H,5H2
InChIKeyCGOKSMUIWCKIJT-UHFFFAOYSA-N
XLogP3.10
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenylphenyl)-1,3,4-thiadiazole
CID 54288467
ethane;2-phenyl-1,3,4-thiadiazole
CID 142010140
2-(4-dodecylphenyl)-1,3,4-thiadiazole
CID 141273812
4-(1,3,4-thiadiazol-2-yl)benzonitrile
CID 70003494
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-(1,3,4-thiadiazol-2-yl)phenyl]propan-2-yl]acetamide
CID 10172443
1,2,4,5-tetrakis[4-(bromomethyl)phenyl]benzene
CID 5064576
1,1'-biphenyl;1-(bromomethyl)-4-phenylbenzene
CID 174560327
2-(3-iodo-4-methoxyphenyl)-1,3,4-thiadiazole
CID 130052710
5-[4-(bromomethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 57279552
2-[5-(2-methylpropyl)-2-pyridinyl]-1,3,4-thiadiazole
CID 20771952
1-(bromomethyl)-4-(4-methylphenyl)benzene;methane
CID 157394028
3-[4-(bromomethyl)phenyl]-6-chloropyridazine
CID 139833928

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)phenyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[4-(bromomethyl)phenyl]-1,3,4-thiadiazole (CID 86094021) is 2-[4-(bromomethyl)phenyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-(bromomethyl)phenyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-(bromomethyl)phenyl]-1,3,4-thiadiazole is BrCc1ccc(-c2nncs2)cc1.
What is the InChIKey of 2-[4-(bromomethyl)phenyl]-1,3,4-thiadiazole?
The InChIKey is CGOKSMUIWCKIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2S/c10-5-7-1-3-8(4-2-7)9-12-11-6-13-9/h1-4,6H,5H2.
What are the key properties of 2-[4-(bromomethyl)phenyl]-1,3,4-thiadiazole?
2-[4-(bromomethyl)phenyl]-1,3,4-thiadiazole has a molecular weight of 255.14 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)phenyl]-1,3,4-thiadiazole is sourced from PubChem (CID 86094021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).