5-[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione

C8H9N3OS3 — CID 82426329

IUPAC5-[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCSCc1nc(C)c(-c2n[nH]c(=S)o2)s1
InChIInChI=1S/C8H9N3OS3/c1-4-6(7-10-11-8(13)12-7)15-5(9-4)3-14-2/h3H2,1-2H3,(H,11,13)
InChIKeyXZFTVTAOSZYJHS-UHFFFAOYSA-N
MW259.38 g/mol
LogP3.03
Rot. Bonds3

About 5-[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione

5-[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 82426329) has the molecular formula C8H9N3OS3 and a molecular weight of 259.38 g/mol. Its IUPAC name is 5-[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID82426329
Molecular FormulaC8H9N3OS3
Molecular Weight259.38 g/mol
Exact Mass258.99
IUPAC Name5-[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCSCc1nc(C)c(-c2n[nH]c(=S)o2)s1
InChIInChI=1S/C8H9N3OS3/c1-4-6(7-10-11-8(13)12-7)15-5(9-4)3-14-2/h3H2,1-2H3,(H,11,13)
InChIKeyXZFTVTAOSZYJHS-UHFFFAOYSA-N
XLogP3.03
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione (CID 82426329) is 5-[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione is CSCc1nc(C)c(-c2n[nH]c(=S)o2)s1.
What is the InChIKey of 5-[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is XZFTVTAOSZYJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3OS3/c1-4-6(7-10-11-8(13)12-7)15-5(9-4)3-14-2/h3H2,1-2H3,(H,11,13).
What are the key properties of 5-[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
5-[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 259.38 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 82426329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).