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

C6H8N2O2S2 — CID 23006933

IUPACmethyl 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate
SMILESCOC(=O)C(C)Sc1nncs1
InChIInChI=1S/C6H8N2O2S2/c1-4(5(9)10-2)12-6-8-7-3-11-6/h3-4H,1-2H3
InChIKeyMXUPTHWPLGIQGQ-UHFFFAOYSA-N
MW204.28 g/mol
LogP1.19
Rot. Bonds3

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

methyl 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate (PubChem CID 23006933) has the molecular formula C6H8N2O2S2 and a molecular weight of 204.28 g/mol. Its IUPAC name is methyl 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate
PubChem CID23006933
Molecular FormulaC6H8N2O2S2
Molecular Weight204.28 g/mol
Exact Mass204.00
IUPAC Namemethyl 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate
SMILESCOC(=O)C(C)Sc1nncs1
InChIInChI=1S/C6H8N2O2S2/c1-4(5(9)10-2)12-6-8-7-3-11-6/h3-4H,1-2H3
InChIKeyMXUPTHWPLGIQGQ-UHFFFAOYSA-N
XLogP1.19
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.28
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate?
The IUPAC name of methyl 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate (CID 23006933) is methyl 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate?
The canonical SMILES for methyl 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate is COC(=O)C(C)Sc1nncs1.
What is the InChIKey of methyl 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate?
The InChIKey is MXUPTHWPLGIQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S2/c1-4(5(9)10-2)12-6-8-7-3-11-6/h3-4H,1-2H3.
What are the key properties of methyl 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate?
methyl 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate has a molecular weight of 204.28 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate is sourced from PubChem (CID 23006933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).