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

C9H14N2O2S3 — CID 115382598

IUPACethyl 2-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(C)CSc1nnc(SC)s1
InChIInChI=1S/C9H14N2O2S3/c1-4-13-7(12)6(2)5-15-9-11-10-8(14-3)16-9/h6H,4-5H2,1-3H3
InChIKeyGVLKTCACJKAGGG-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.55
Rot. Bonds6

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

ethyl 2-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate (PubChem CID 115382598) has the molecular formula C9H14N2O2S3 and a molecular weight of 278.42 g/mol. Its IUPAC name is ethyl 2-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
PubChem CID115382598
Molecular FormulaC9H14N2O2S3
Molecular Weight278.42 g/mol
Exact Mass278.02
IUPAC Nameethyl 2-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(C)CSc1nnc(SC)s1
InChIInChI=1S/C9H14N2O2S3/c1-4-13-7(12)6(2)5-15-9-11-10-8(14-3)16-9/h6H,4-5H2,1-3H3
InChIKeyGVLKTCACJKAGGG-UHFFFAOYSA-N
XLogP2.55
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The IUPAC name of ethyl 2-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate (CID 115382598) is ethyl 2-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl 2-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate is CCOC(=O)C(C)CSc1nnc(SC)s1.
What is the InChIKey of ethyl 2-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The InChIKey is GVLKTCACJKAGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S3/c1-4-13-7(12)6(2)5-15-9-11-10-8(14-3)16-9/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 2-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
ethyl 2-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate has a molecular weight of 278.42 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 115382598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).