methyl 2-bromo-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate

C6H7BrN2O2S2 — CID 81091503

IUPACmethyl 2-bromo-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate
SMILESCOC(=O)C(Br)CSc1nncs1
InChIInChI=1S/C6H7BrN2O2S2/c1-11-5(10)4(7)2-12-6-9-8-3-13-6/h3-4H,2H2,1H3
InChIKeyKGCLKPMADWZKLA-UHFFFAOYSA-N
MW283.17 g/mol
LogP1.57
Rot. Bonds4

About methyl 2-bromo-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate

methyl 2-bromo-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate (PubChem CID 81091503) has the molecular formula C6H7BrN2O2S2 and a molecular weight of 283.17 g/mol. Its IUPAC name is methyl 2-bromo-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate
PubChem CID81091503
Molecular FormulaC6H7BrN2O2S2
Molecular Weight283.17 g/mol
Exact Mass281.91
IUPAC Namemethyl 2-bromo-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate
SMILESCOC(=O)C(Br)CSc1nncs1
InChIInChI=1S/C6H7BrN2O2S2/c1-11-5(10)4(7)2-12-6-9-8-3-13-6/h3-4H,2H2,1H3
InChIKeyKGCLKPMADWZKLA-UHFFFAOYSA-N
XLogP1.57
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 2-bromo-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate?
The IUPAC name of methyl 2-bromo-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate (CID 81091503) is methyl 2-bromo-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate?
The canonical SMILES for methyl 2-bromo-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate is COC(=O)C(Br)CSc1nncs1.
What is the InChIKey of methyl 2-bromo-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate?
The InChIKey is KGCLKPMADWZKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2O2S2/c1-11-5(10)4(7)2-12-6-9-8-3-13-6/h3-4H,2H2,1H3.
What are the key properties of methyl 2-bromo-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate?
methyl 2-bromo-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate has a molecular weight of 283.17 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate is sourced from PubChem (CID 81091503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).