4-[5-(bromomethyl)-3,4-dichlorothiophen-2-yl]thiadiazole

C7H3BrCl2N2S2 — CID 169490511

IUPAC4-[5-(bromomethyl)-3,4-dichlorothiophen-2-yl]thiadiazole
SMILESClc1c(CBr)sc(-c2csnn2)c1Cl
InChIInChI=1S/C7H3BrCl2N2S2/c8-1-4-5(9)6(10)7(14-4)3-2-13-12-11-3/h2H,1H2
InChIKeyJTVSSYNPZOTSSO-UHFFFAOYSA-N
MW330.06 g/mol
LogP4.47
Rot. Bonds2

About 4-[5-(bromomethyl)-3,4-dichlorothiophen-2-yl]thiadiazole

4-[5-(bromomethyl)-3,4-dichlorothiophen-2-yl]thiadiazole (PubChem CID 169490511) has the molecular formula C7H3BrCl2N2S2 and a molecular weight of 330.06 g/mol. Its IUPAC name is 4-[5-(bromomethyl)-3,4-dichlorothiophen-2-yl]thiadiazole.

Molecular Properties

Compound Name4-[5-(bromomethyl)-3,4-dichlorothiophen-2-yl]thiadiazole
PubChem CID169490511
Molecular FormulaC7H3BrCl2N2S2
Molecular Weight330.06 g/mol
Exact Mass327.83
IUPAC Name4-[5-(bromomethyl)-3,4-dichlorothiophen-2-yl]thiadiazole
SMILESClc1c(CBr)sc(-c2csnn2)c1Cl
InChIInChI=1S/C7H3BrCl2N2S2/c8-1-4-5(9)6(10)7(14-4)3-2-13-12-11-3/h2H,1H2
InChIKeyJTVSSYNPZOTSSO-UHFFFAOYSA-N
XLogP4.47
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.06
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(bromomethyl)-3,4-dichlorothiophen-2-yl]thiadiazole?
The IUPAC name of 4-[5-(bromomethyl)-3,4-dichlorothiophen-2-yl]thiadiazole (CID 169490511) is 4-[5-(bromomethyl)-3,4-dichlorothiophen-2-yl]thiadiazole.
What is the SMILES notation for 4-[5-(bromomethyl)-3,4-dichlorothiophen-2-yl]thiadiazole?
The canonical SMILES for 4-[5-(bromomethyl)-3,4-dichlorothiophen-2-yl]thiadiazole is Clc1c(CBr)sc(-c2csnn2)c1Cl.
What is the InChIKey of 4-[5-(bromomethyl)-3,4-dichlorothiophen-2-yl]thiadiazole?
The InChIKey is JTVSSYNPZOTSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrCl2N2S2/c8-1-4-5(9)6(10)7(14-4)3-2-13-12-11-3/h2H,1H2.
What are the key properties of 4-[5-(bromomethyl)-3,4-dichlorothiophen-2-yl]thiadiazole?
4-[5-(bromomethyl)-3,4-dichlorothiophen-2-yl]thiadiazole has a molecular weight of 330.06 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(bromomethyl)-3,4-dichlorothiophen-2-yl]thiadiazole is sourced from PubChem (CID 169490511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).