methyl 2-[(4-chloro-1,2,5-thiadiazol-3-yl)sulfanyl]acetate

C5H5ClN2O2S2 — CID 43808375

IUPACmethyl 2-[(4-chloro-1,2,5-thiadiazol-3-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nsnc1Cl
InChIInChI=1S/C5H5ClN2O2S2/c1-10-3(9)2-11-5-4(6)7-12-8-5/h2H2,1H3
InChIKeyXQUNYYZTXLOBIX-UHFFFAOYSA-N
MW224.69 g/mol
LogP1.46
Rot. Bonds3

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

methyl 2-[(4-chloro-1,2,5-thiadiazol-3-yl)sulfanyl]acetate (PubChem CID 43808375) has the molecular formula C5H5ClN2O2S2 and a molecular weight of 224.69 g/mol. Its IUPAC name is methyl 2-[(4-chloro-1,2,5-thiadiazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-chloro-1,2,5-thiadiazol-3-yl)sulfanyl]acetate
PubChem CID43808375
Molecular FormulaC5H5ClN2O2S2
Molecular Weight224.69 g/mol
Exact Mass223.95
IUPAC Namemethyl 2-[(4-chloro-1,2,5-thiadiazol-3-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nsnc1Cl
InChIInChI=1S/C5H5ClN2O2S2/c1-10-3(9)2-11-5-4(6)7-12-8-5/h2H2,1H3
InChIKeyXQUNYYZTXLOBIX-UHFFFAOYSA-N
XLogP1.46
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chloro-1,2,5-thiadiazol-3-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(4-chloro-1,2,5-thiadiazol-3-yl)sulfanyl]acetate (CID 43808375) is methyl 2-[(4-chloro-1,2,5-thiadiazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(4-chloro-1,2,5-thiadiazol-3-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(4-chloro-1,2,5-thiadiazol-3-yl)sulfanyl]acetate is COC(=O)CSc1nsnc1Cl.
What is the InChIKey of methyl 2-[(4-chloro-1,2,5-thiadiazol-3-yl)sulfanyl]acetate?
The InChIKey is XQUNYYZTXLOBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN2O2S2/c1-10-3(9)2-11-5-4(6)7-12-8-5/h2H2,1H3.
What are the key properties of methyl 2-[(4-chloro-1,2,5-thiadiazol-3-yl)sulfanyl]acetate?
methyl 2-[(4-chloro-1,2,5-thiadiazol-3-yl)sulfanyl]acetate has a molecular weight of 224.69 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chloro-1,2,5-thiadiazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 43808375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).