methyl 2-bromo-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate

C7H9BrN2O2S2 — CID 81092372

IUPACmethyl 2-bromo-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
SMILESCOC(=O)C(Br)CSc1nnc(C)s1
InChIInChI=1S/C7H9BrN2O2S2/c1-4-9-10-7(14-4)13-3-5(8)6(11)12-2/h5H,3H2,1-2H3
InChIKeyDSAFDYAPENDWDP-UHFFFAOYSA-N
MW297.20 g/mol
LogP1.88
Rot. Bonds4

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

methyl 2-bromo-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate (PubChem CID 81092372) has the molecular formula C7H9BrN2O2S2 and a molecular weight of 297.20 g/mol. Its IUPAC name is methyl 2-bromo-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
PubChem CID81092372
Molecular FormulaC7H9BrN2O2S2
Molecular Weight297.20 g/mol
Exact Mass295.93
IUPAC Namemethyl 2-bromo-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
SMILESCOC(=O)C(Br)CSc1nnc(C)s1
InChIInChI=1S/C7H9BrN2O2S2/c1-4-9-10-7(14-4)13-3-5(8)6(11)12-2/h5H,3H2,1-2H3
InChIKeyDSAFDYAPENDWDP-UHFFFAOYSA-N
XLogP1.88
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 51.88
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-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The IUPAC name of methyl 2-bromo-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate (CID 81092372) is methyl 2-bromo-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate is COC(=O)C(Br)CSc1nnc(C)s1.
What is the InChIKey of methyl 2-bromo-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The InChIKey is DSAFDYAPENDWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2S2/c1-4-9-10-7(14-4)13-3-5(8)6(11)12-2/h5H,3H2,1-2H3.
What are the key properties of methyl 2-bromo-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
methyl 2-bromo-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate has a molecular weight of 297.20 g/mol, XLogP of 1.88, 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-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 81092372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).