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

C7H9BrN2O2S3 — CID 115382603

IUPACmethyl 2-bromo-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
SMILESCOC(=O)C(Br)CSc1nnc(SC)s1
InChIInChI=1S/C7H9BrN2O2S3/c1-12-5(11)4(8)3-14-7-10-9-6(13-2)15-7/h4H,3H2,1-2H3
InChIKeyJTJYFSADDPZANG-UHFFFAOYSA-N
MW329.27 g/mol
LogP2.29
Rot. Bonds5

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

methyl 2-bromo-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate (PubChem CID 115382603) has the molecular formula C7H9BrN2O2S3 and a molecular weight of 329.27 g/mol. Its IUPAC name is methyl 2-bromo-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
PubChem CID115382603
Molecular FormulaC7H9BrN2O2S3
Molecular Weight329.27 g/mol
Exact Mass327.90
IUPAC Namemethyl 2-bromo-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
SMILESCOC(=O)C(Br)CSc1nnc(SC)s1
InChIInChI=1S/C7H9BrN2O2S3/c1-12-5(11)4(8)3-14-7-10-9-6(13-2)15-7/h4H,3H2,1-2H3
InChIKeyJTJYFSADDPZANG-UHFFFAOYSA-N
XLogP2.29
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The IUPAC name of methyl 2-bromo-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate (CID 115382603) is methyl 2-bromo-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate is COC(=O)C(Br)CSc1nnc(SC)s1.
What is the InChIKey of methyl 2-bromo-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The InChIKey is JTJYFSADDPZANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2S3/c1-12-5(11)4(8)3-14-7-10-9-6(13-2)15-7/h4H,3H2,1-2H3.
What are the key properties of methyl 2-bromo-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
methyl 2-bromo-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate has a molecular weight of 329.27 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 115382603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).