5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazole-2-thiolate

C5H5N2O2S3- — CID 170703338

IUPAC5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazole-2-thiolate
SMILESO=C(O)CCSc1nnc([S-])s1
InChIInChI=1S/C5H6N2O2S3/c8-3(9)1-2-11-5-7-6-4(10)12-5/h1-2H2,(H,6,10)(H,8,9)/p-1
InChIKeyGJIWVACHHXLDQV-UHFFFAOYSA-M
MW221.31 g/mol
LogP1.01
Rot. Bonds4

About 5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazole-2-thiolate

5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazole-2-thiolate (PubChem CID 170703338) has the molecular formula C5H5N2O2S3- and a molecular weight of 221.31 g/mol. Its IUPAC name is 5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazole-2-thiolate.

Molecular Properties

Compound Name5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazole-2-thiolate
PubChem CID170703338
Molecular FormulaC5H5N2O2S3-
Molecular Weight221.31 g/mol
Exact Mass220.95
IUPAC Name5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazole-2-thiolate
SMILESO=C(O)CCSc1nnc([S-])s1
InChIInChI=1S/C5H6N2O2S3/c8-3(9)1-2-11-5-7-6-4(10)12-5/h1-2H2,(H,6,10)(H,8,9)/p-1
InChIKeyGJIWVACHHXLDQV-UHFFFAOYSA-M
XLogP1.01
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.31
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid
CID 23006956
3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 94705670
3-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 23007007
3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 23007059
3-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 25499126
3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 23007066
potassium 5-(3-triethoxysilylpropylsulfanyl)-1,3,4-thiadiazole-2-thiolate
CID 102342833
2-(2-carboxyethylsulfanyl)-1,3-thiazole-4-carboxylic acid
CID 14415208
3-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]propanoic acid
CID 83152873
5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid
CID 28971695
3-(1,3,4-oxadiazol-2-ylsulfanyl)propanoic acid
CID 23006614
5-iodosulfanyl-1,3,4-thiadiazole-2-thiolate
CID 163805160

Frequently Asked Questions

What is the IUPAC name of 5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazole-2-thiolate?
The IUPAC name of 5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazole-2-thiolate (CID 170703338) is 5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazole-2-thiolate.
What is the SMILES notation for 5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazole-2-thiolate?
The canonical SMILES for 5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazole-2-thiolate is O=C(O)CCSc1nnc([S-])s1.
What is the InChIKey of 5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazole-2-thiolate?
The InChIKey is GJIWVACHHXLDQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H6N2O2S3/c8-3(9)1-2-11-5-7-6-4(10)12-5/h1-2H2,(H,6,10)(H,8,9)/p-1.
What are the key properties of 5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazole-2-thiolate?
5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazole-2-thiolate has a molecular weight of 221.31 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazole-2-thiolate is sourced from PubChem (CID 170703338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).