5-bromo-3-(tert-butylsulfanylmethyl)-1,2,4-thiadiazole

C7H11BrN2S2 — CID 102618030

IUPAC5-bromo-3-(tert-butylsulfanylmethyl)-1,2,4-thiadiazole
SMILESCC(C)(C)SCc1nsc(Br)n1
InChIInChI=1S/C7H11BrN2S2/c1-7(2,3)11-4-5-9-6(8)12-10-5/h4H2,1-3H3
InChIKeyKAXYHZLRXDPOKP-UHFFFAOYSA-N
MW267.22 g/mol
LogP3.33
Rot. Bonds2

About 5-bromo-3-(tert-butylsulfanylmethyl)-1,2,4-thiadiazole

5-bromo-3-(tert-butylsulfanylmethyl)-1,2,4-thiadiazole (PubChem CID 102618030) has the molecular formula C7H11BrN2S2 and a molecular weight of 267.22 g/mol. Its IUPAC name is 5-bromo-3-(tert-butylsulfanylmethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-bromo-3-(tert-butylsulfanylmethyl)-1,2,4-thiadiazole
PubChem CID102618030
Molecular FormulaC7H11BrN2S2
Molecular Weight267.22 g/mol
Exact Mass265.95
IUPAC Name5-bromo-3-(tert-butylsulfanylmethyl)-1,2,4-thiadiazole
SMILESCC(C)(C)SCc1nsc(Br)n1
InChIInChI=1S/C7H11BrN2S2/c1-7(2,3)11-4-5-9-6(8)12-10-5/h4H2,1-3H3
InChIKeyKAXYHZLRXDPOKP-UHFFFAOYSA-N
XLogP3.33
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.22
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(tert-butylsulfanylmethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-bromo-3-(tert-butylsulfanylmethyl)-1,2,4-thiadiazole (CID 102618030) is 5-bromo-3-(tert-butylsulfanylmethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-bromo-3-(tert-butylsulfanylmethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-bromo-3-(tert-butylsulfanylmethyl)-1,2,4-thiadiazole is CC(C)(C)SCc1nsc(Br)n1.
What is the InChIKey of 5-bromo-3-(tert-butylsulfanylmethyl)-1,2,4-thiadiazole?
The InChIKey is KAXYHZLRXDPOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN2S2/c1-7(2,3)11-4-5-9-6(8)12-10-5/h4H2,1-3H3.
What are the key properties of 5-bromo-3-(tert-butylsulfanylmethyl)-1,2,4-thiadiazole?
5-bromo-3-(tert-butylsulfanylmethyl)-1,2,4-thiadiazole has a molecular weight of 267.22 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(tert-butylsulfanylmethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 102618030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).