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

C7H9BrN2S2 — CID 115049330

IUPAC2-bromo-5-(3-methylthiolan-3-yl)-1,3,4-thiadiazole
SMILESCC1(c2nnc(Br)s2)CCSC1
InChIInChI=1S/C7H9BrN2S2/c1-7(2-3-11-4-7)5-9-10-6(8)12-5/h2-4H2,1H3
InChIKeyHJZOVZGSACCAES-UHFFFAOYSA-N
MW265.20 g/mol
LogP2.70
Rot. Bonds1

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

2-bromo-5-(3-methylthiolan-3-yl)-1,3,4-thiadiazole (PubChem CID 115049330) has the molecular formula C7H9BrN2S2 and a molecular weight of 265.20 g/mol. Its IUPAC name is 2-bromo-5-(3-methylthiolan-3-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-(3-methylthiolan-3-yl)-1,3,4-thiadiazole
PubChem CID115049330
Molecular FormulaC7H9BrN2S2
Molecular Weight265.20 g/mol
Exact Mass263.94
IUPAC Name2-bromo-5-(3-methylthiolan-3-yl)-1,3,4-thiadiazole
SMILESCC1(c2nnc(Br)s2)CCSC1
InChIInChI=1S/C7H9BrN2S2/c1-7(2-3-11-4-7)5-9-10-6(8)12-5/h2-4H2,1H3
InChIKeyHJZOVZGSACCAES-UHFFFAOYSA-N
XLogP2.70
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.20
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3-methylthiolan-3-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-(3-methylthiolan-3-yl)-1,3,4-thiadiazole (CID 115049330) is 2-bromo-5-(3-methylthiolan-3-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-(3-methylthiolan-3-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-(3-methylthiolan-3-yl)-1,3,4-thiadiazole is CC1(c2nnc(Br)s2)CCSC1.
What is the InChIKey of 2-bromo-5-(3-methylthiolan-3-yl)-1,3,4-thiadiazole?
The InChIKey is HJZOVZGSACCAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2S2/c1-7(2-3-11-4-7)5-9-10-6(8)12-5/h2-4H2,1H3.
What are the key properties of 2-bromo-5-(3-methylthiolan-3-yl)-1,3,4-thiadiazole?
2-bromo-5-(3-methylthiolan-3-yl)-1,3,4-thiadiazole has a molecular weight of 265.20 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3-methylthiolan-3-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 115049330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).