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

C4H5N2OS3- — CID 166046357

IUPAC5-(methoxymethylsulfanyl)-1,3,4-thiadiazole-2-thiolate
SMILESCOCSc1nnc([S-])s1
InChIInChI=1S/C4H6N2OS3/c1-7-2-9-4-6-5-3(8)10-4/h2H2,1H3,(H,5,8)/p-1
InChIKeyMTNLIXRBDVGSBB-UHFFFAOYSA-M
MW193.30 g/mol
LogP1.14
Rot. Bonds3

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

5-(methoxymethylsulfanyl)-1,3,4-thiadiazole-2-thiolate (PubChem CID 166046357) has the molecular formula C4H5N2OS3- and a molecular weight of 193.30 g/mol. Its IUPAC name is 5-(methoxymethylsulfanyl)-1,3,4-thiadiazole-2-thiolate.

Molecular Properties

Compound Name5-(methoxymethylsulfanyl)-1,3,4-thiadiazole-2-thiolate
PubChem CID166046357
Molecular FormulaC4H5N2OS3-
Molecular Weight193.30 g/mol
Exact Mass192.96
IUPAC Name5-(methoxymethylsulfanyl)-1,3,4-thiadiazole-2-thiolate
SMILESCOCSc1nnc([S-])s1
InChIInChI=1S/C4H6N2OS3/c1-7-2-9-4-6-5-3(8)10-4/h2H2,1H3,(H,5,8)/p-1
InChIKeyMTNLIXRBDVGSBB-UHFFFAOYSA-M
XLogP1.14
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.30
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethylsulfanyl)-1,3,4-thiadiazole-2-thiolate?
The IUPAC name of 5-(methoxymethylsulfanyl)-1,3,4-thiadiazole-2-thiolate (CID 166046357) is 5-(methoxymethylsulfanyl)-1,3,4-thiadiazole-2-thiolate.
What is the SMILES notation for 5-(methoxymethylsulfanyl)-1,3,4-thiadiazole-2-thiolate?
The canonical SMILES for 5-(methoxymethylsulfanyl)-1,3,4-thiadiazole-2-thiolate is COCSc1nnc([S-])s1.
What is the InChIKey of 5-(methoxymethylsulfanyl)-1,3,4-thiadiazole-2-thiolate?
The InChIKey is MTNLIXRBDVGSBB-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6N2OS3/c1-7-2-9-4-6-5-3(8)10-4/h2H2,1H3,(H,5,8)/p-1.
What are the key properties of 5-(methoxymethylsulfanyl)-1,3,4-thiadiazole-2-thiolate?
5-(methoxymethylsulfanyl)-1,3,4-thiadiazole-2-thiolate has a molecular weight of 193.30 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethylsulfanyl)-1,3,4-thiadiazole-2-thiolate is sourced from PubChem (CID 166046357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).