3-[(5-bromo-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol

C5H7BrN2O2S2 — CID 79682618

IUPAC3-[(5-bromo-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol
SMILESOCC(O)CSc1nnc(Br)s1
InChIInChI=1S/C5H7BrN2O2S2/c6-4-7-8-5(12-4)11-2-3(10)1-9/h3,9-10H,1-2H2
InChIKeySJAGDEBKKOMROH-UHFFFAOYSA-N
MW271.16 g/mol
LogP0.75
Rot. Bonds4

About 3-[(5-bromo-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol

3-[(5-bromo-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol (PubChem CID 79682618) has the molecular formula C5H7BrN2O2S2 and a molecular weight of 271.16 g/mol. Its IUPAC name is 3-[(5-bromo-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(5-bromo-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol
PubChem CID79682618
Molecular FormulaC5H7BrN2O2S2
Molecular Weight271.16 g/mol
Exact Mass269.91
IUPAC Name3-[(5-bromo-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol
SMILESOCC(O)CSc1nnc(Br)s1
InChIInChI=1S/C5H7BrN2O2S2/c6-4-7-8-5(12-4)11-2-3(10)1-9/h3,9-10H,1-2H2
InChIKeySJAGDEBKKOMROH-UHFFFAOYSA-N
XLogP0.75
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.16
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[5-(2,3-dihydroxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol
CID 15144528
3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol
CID 78912038
(2R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol
CID 7107533
3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol
CID 79822181
2-bromo-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazole
CID 64624947
[2-hydroxy-3-[[5-[[5-[2-hydroxy-3-(trimethylazaniumyl)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium
CID 166046345
3-(5-bromopyrimidin-2-yl)sulfanylpropane-1,2-diol
CID 71862898
3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propane-1,2-diol
CID 79682181
(2R)-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol
CID 106933430
1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-propan-2-yloxypropan-2-ol
CID 78912068
3-[(3-propyl-1,2,4-thiadiazol-5-yl)sulfanyl]propane-1,2-diol
CID 79682727
[2-hydroxy-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium chloride
CID 110190376

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol?
The IUPAC name of 3-[(5-bromo-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol (CID 79682618) is 3-[(5-bromo-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[(5-bromo-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[(5-bromo-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol is OCC(O)CSc1nnc(Br)s1.
What is the InChIKey of 3-[(5-bromo-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol?
The InChIKey is SJAGDEBKKOMROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrN2O2S2/c6-4-7-8-5(12-4)11-2-3(10)1-9/h3,9-10H,1-2H2.
What are the key properties of 3-[(5-bromo-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol?
3-[(5-bromo-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol has a molecular weight of 271.16 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol is sourced from PubChem (CID 79682618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).