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

C8H12N2O2S3 — CID 78912047

IUPACethyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
SMILESCCOC(=O)CCSc1nnc(SC)s1
InChIInChI=1S/C8H12N2O2S3/c1-3-12-6(11)4-5-14-8-10-9-7(13-2)15-8/h3-5H2,1-2H3
InChIKeyWJXLRJJVQKWXQP-UHFFFAOYSA-N
MW264.40 g/mol
LogP2.31
Rot. Bonds6

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

ethyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate (PubChem CID 78912047) has the molecular formula C8H12N2O2S3 and a molecular weight of 264.40 g/mol. Its IUPAC name is ethyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
PubChem CID78912047
Molecular FormulaC8H12N2O2S3
Molecular Weight264.40 g/mol
Exact Mass264.01
IUPAC Nameethyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
SMILESCCOC(=O)CCSc1nnc(SC)s1
InChIInChI=1S/C8H12N2O2S3/c1-3-12-6(11)4-5-14-8-10-9-7(13-2)15-8/h3-5H2,1-2H3
InChIKeyWJXLRJJVQKWXQP-UHFFFAOYSA-N
XLogP2.31
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The IUPAC name of ethyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate (CID 78912047) is ethyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate is CCOC(=O)CCSc1nnc(SC)s1.
What is the InChIKey of ethyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The InChIKey is WJXLRJJVQKWXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S3/c1-3-12-6(11)4-5-14-8-10-9-7(13-2)15-8/h3-5H2,1-2H3.
What are the key properties of ethyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
ethyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate has a molecular weight of 264.40 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 78912047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).