2-(5-bromo-4-methylthiophen-2-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole

C9H8BrClN2S2 — CID 79996522

IUPAC2-(5-bromo-4-methylthiophen-2-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole
SMILESCc1cc(-c2nnc(CCCl)s2)sc1Br
InChIInChI=1S/C9H8BrClN2S2/c1-5-4-6(14-8(5)10)9-13-12-7(15-9)2-3-11/h4H,2-3H2,1H3
InChIKeyDQOYELAUWGXJBI-UHFFFAOYSA-N
MW323.67 g/mol
LogP4.12
Rot. Bonds3

About 2-(5-bromo-4-methylthiophen-2-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole

2-(5-bromo-4-methylthiophen-2-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole (PubChem CID 79996522) has the molecular formula C9H8BrClN2S2 and a molecular weight of 323.67 g/mol. Its IUPAC name is 2-(5-bromo-4-methylthiophen-2-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(5-bromo-4-methylthiophen-2-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole
PubChem CID79996522
Molecular FormulaC9H8BrClN2S2
Molecular Weight323.67 g/mol
Exact Mass321.90
IUPAC Name2-(5-bromo-4-methylthiophen-2-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole
SMILESCc1cc(-c2nnc(CCCl)s2)sc1Br
InChIInChI=1S/C9H8BrClN2S2/c1-5-4-6(14-8(5)10)9-13-12-7(15-9)2-3-11/h4H,2-3H2,1H3
InChIKeyDQOYELAUWGXJBI-UHFFFAOYSA-N
XLogP4.12
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.67
LogP ≤ 54.12
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 2-(5-bromo-4-methylthiophen-2-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(5-bromo-4-methylthiophen-2-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole (CID 79996522) is 2-(5-bromo-4-methylthiophen-2-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(5-bromo-4-methylthiophen-2-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(5-bromo-4-methylthiophen-2-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole is Cc1cc(-c2nnc(CCCl)s2)sc1Br.
What is the InChIKey of 2-(5-bromo-4-methylthiophen-2-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole?
The InChIKey is DQOYELAUWGXJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClN2S2/c1-5-4-6(14-8(5)10)9-13-12-7(15-9)2-3-11/h4H,2-3H2,1H3.
What are the key properties of 2-(5-bromo-4-methylthiophen-2-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole?
2-(5-bromo-4-methylthiophen-2-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole has a molecular weight of 323.67 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-methylthiophen-2-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 79996522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).