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

C6H10N2S4 — CID 10149182

IUPAC5-(butan-2-yldisulfanyl)-3H-1,3,4-thiadiazole-2-thione
SMILESCCC(C)SSc1n[nH]c(=S)s1
InChIInChI=1S/C6H10N2S4/c1-3-4(2)11-12-6-8-7-5(9)10-6/h4H,3H2,1-2H3,(H,7,9)
InChIKeyKCZUKOGYPVQREH-UHFFFAOYSA-N
MW238.43 g/mol
LogP3.74
Rot. Bonds4

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

5-(butan-2-yldisulfanyl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 10149182) has the molecular formula C6H10N2S4 and a molecular weight of 238.43 g/mol. Its IUPAC name is 5-(butan-2-yldisulfanyl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(butan-2-yldisulfanyl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID10149182
Molecular FormulaC6H10N2S4
Molecular Weight238.43 g/mol
Exact Mass237.97
IUPAC Name5-(butan-2-yldisulfanyl)-3H-1,3,4-thiadiazole-2-thione
SMILESCCC(C)SSc1n[nH]c(=S)s1
InChIInChI=1S/C6H10N2S4/c1-3-4(2)11-12-6-8-7-5(9)10-6/h4H,3H2,1-2H3,(H,7,9)
InChIKeyKCZUKOGYPVQREH-UHFFFAOYSA-N
XLogP3.74
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(Ethylsulfanyl)-1,3,4-thiadiazole-2(3H)-thione
CID 1201366
5-(Isobutylthio)-1,3,4-thiadiazole-2-thiol
CID 2769371
5-(Pentylsulfanyl)-1,3,4-thiadiazole-2(3H)-thione
CID 2818228
5-Isopropylthio-1,3,4-thiadiazole-2-thiol
CID 2060304
5-(Sec-butylthio)-1,3,4-thiadiazole-2-thiol
CID 2818223
5-(Propylthio)-1,3,4-thiadiazole-2-thiol
CID 1873397
5-(Butylthio)-1,3,4-thiadiazole-2-thiol
CID 2818225
5-tert-Butylthio-1,3,4-thiadiazole-2-thiol
CID 2769375
5-{[2-(Methylsulfanyl)ethyl]sulfanyl}-1,3,4-thiadiazole-2(3H)-thione
CID 13931852
5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione
CID 18711572
5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 21357250
5-[1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 57012659

Frequently Asked Questions

What is the IUPAC name of 5-(butan-2-yldisulfanyl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(butan-2-yldisulfanyl)-3H-1,3,4-thiadiazole-2-thione (CID 10149182) is 5-(butan-2-yldisulfanyl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(butan-2-yldisulfanyl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(butan-2-yldisulfanyl)-3H-1,3,4-thiadiazole-2-thione is CCC(C)SSc1n[nH]c(=S)s1.
What is the InChIKey of 5-(butan-2-yldisulfanyl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is KCZUKOGYPVQREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2S4/c1-3-4(2)11-12-6-8-7-5(9)10-6/h4H,3H2,1-2H3,(H,7,9).
What are the key properties of 5-(butan-2-yldisulfanyl)-3H-1,3,4-thiadiazole-2-thione?
5-(butan-2-yldisulfanyl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 238.43 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butan-2-yldisulfanyl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 10149182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).