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

C5H4N2O2S3-2 — CID 58721452

IUPAC2-[(5-sulfido-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
SMILESCC(Sc1nnc([S-])s1)C(=O)[O-]
InChIInChI=1S/C5H6N2O2S3/c1-2(3(8)9)11-5-7-6-4(10)12-5/h2H,1H3,(H,6,10)(H,8,9)/p-2
InChIKeyZFPMEDPHSLEAQZ-UHFFFAOYSA-L
MW220.30 g/mol
LogP-0.33
Rot. Bonds3

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

2-[(5-sulfido-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate (PubChem CID 58721452) has the molecular formula C5H4N2O2S3-2 and a molecular weight of 220.30 g/mol. Its IUPAC name is 2-[(5-sulfido-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Name2-[(5-sulfido-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
PubChem CID58721452
Molecular FormulaC5H4N2O2S3-2
Molecular Weight220.30 g/mol
Exact Mass219.94
IUPAC Name2-[(5-sulfido-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
SMILESCC(Sc1nnc([S-])s1)C(=O)[O-]
InChIInChI=1S/C5H6N2O2S3/c1-2(3(8)9)11-5-7-6-4(10)12-5/h2H,1H3,(H,6,10)(H,8,9)/p-2
InChIKeyZFPMEDPHSLEAQZ-UHFFFAOYSA-L
XLogP-0.33
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-sulfido-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The IUPAC name of 2-[(5-sulfido-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate (CID 58721452) is 2-[(5-sulfido-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate.
What is the SMILES notation for 2-[(5-sulfido-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The canonical SMILES for 2-[(5-sulfido-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate is CC(Sc1nnc([S-])s1)C(=O)[O-].
What is the InChIKey of 2-[(5-sulfido-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The InChIKey is ZFPMEDPHSLEAQZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H6N2O2S3/c1-2(3(8)9)11-5-7-6-4(10)12-5/h2H,1H3,(H,6,10)(H,8,9)/p-2.
What are the key properties of 2-[(5-sulfido-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
2-[(5-sulfido-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate has a molecular weight of 220.30 g/mol, XLogP of -0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-sulfido-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 58721452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).