5-(methylsulfanylmethyl)-3H-1,3,4-thiadiazole-2-thione

C4H6N2S3 — CID 13241263

IUPAC5-(methylsulfanylmethyl)-3H-1,3,4-thiadiazole-2-thione
SMILESCSCc1n[nH]c(=S)s1
InChIInChI=1S/C4H6N2S3/c1-8-2-3-5-6-4(7)9-3/h2H2,1H3,(H,6,7)
InChIKeyRRWMUNAPRJOZAZ-UHFFFAOYSA-N
MW178.31 g/mol
LogP2.06
Rot. Bonds2

About 5-(methylsulfanylmethyl)-3H-1,3,4-thiadiazole-2-thione

5-(methylsulfanylmethyl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 13241263) has the molecular formula C4H6N2S3 and a molecular weight of 178.31 g/mol. Its IUPAC name is 5-(methylsulfanylmethyl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(methylsulfanylmethyl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID13241263
Molecular FormulaC4H6N2S3
Molecular Weight178.31 g/mol
Exact Mass177.97
IUPAC Name5-(methylsulfanylmethyl)-3H-1,3,4-thiadiazole-2-thione
SMILESCSCc1n[nH]c(=S)s1
InChIInChI=1S/C4H6N2S3/c1-8-2-3-5-6-4(7)9-3/h2H2,1H3,(H,6,7)
InChIKeyRRWMUNAPRJOZAZ-UHFFFAOYSA-N
XLogP2.06
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(methylsulfanylmethyl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(methylsulfanylmethyl)-3H-1,3,4-thiadiazole-2-thione (CID 13241263) is 5-(methylsulfanylmethyl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(methylsulfanylmethyl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(methylsulfanylmethyl)-3H-1,3,4-thiadiazole-2-thione is CSCc1n[nH]c(=S)s1.
What is the InChIKey of 5-(methylsulfanylmethyl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is RRWMUNAPRJOZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2S3/c1-8-2-3-5-6-4(7)9-3/h2H2,1H3,(H,6,7).
What are the key properties of 5-(methylsulfanylmethyl)-3H-1,3,4-thiadiazole-2-thione?
5-(methylsulfanylmethyl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 178.31 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylsulfanylmethyl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 13241263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).