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

C8H12N2O2S2 — CID 3170095

IUPACethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nnc(C)s1
InChIInChI=1S/C8H12N2O2S2/c1-4-12-7(11)5(2)13-8-10-9-6(3)14-8/h5H,4H2,1-3H3
InChIKeyLGGJKVYOCWHUJA-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.89
Rot. Bonds4

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

ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate (PubChem CID 3170095) has the molecular formula C8H12N2O2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
PubChem CID3170095
Molecular FormulaC8H12N2O2S2
Molecular Weight232.33 g/mol
Exact Mass232.03
IUPAC Nameethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nnc(C)s1
InChIInChI=1S/C8H12N2O2S2/c1-4-12-7(11)5(2)13-8-10-9-6(3)14-8/h5H,4H2,1-3H3
InChIKeyLGGJKVYOCWHUJA-UHFFFAOYSA-N
XLogP1.89
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 19199985
ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylacetate
CID 103599961
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 23942509
(2R)-N-tert-butyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 40705970
ethyl (2S)-2-[[5-[(3-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 93126141
ethyl (2R)-2-[[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 30863385
ethyl 2-(ethylamino)-2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoate
CID 64710521
ethyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 29270607
methyl 2-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 11831021
ethyl 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4-thiadiazole-2-carboxylate
CID 80605209
(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 95902307
ethyl 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 60600433

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The IUPAC name of ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate (CID 3170095) is ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate is CCOC(=O)C(C)Sc1nnc(C)s1.
What is the InChIKey of ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The InChIKey is LGGJKVYOCWHUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S2/c1-4-12-7(11)5(2)13-8-10-9-6(3)14-8/h5H,4H2,1-3H3.
What are the key properties of ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate has a molecular weight of 232.33 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 3170095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).