5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3H-1,3,4-oxadiazole-2-thione

C9H8N2OS3 — CID 81261206

IUPAC5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2cc3c(s2)CCSC3)o1
InChIInChI=1S/C9H8N2OS3/c13-9-11-10-8(12-9)7-3-5-4-14-2-1-6(5)15-7/h3H,1-2,4H2,(H,11,13)
InChIKeyRRBMRUFFFXBYRB-UHFFFAOYSA-N
MW256.38 g/mol
LogP3.25
Rot. Bonds1

About 5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3H-1,3,4-oxadiazole-2-thione

5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 81261206) has the molecular formula C9H8N2OS3 and a molecular weight of 256.38 g/mol. Its IUPAC name is 5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID81261206
Molecular FormulaC9H8N2OS3
Molecular Weight256.38 g/mol
Exact Mass255.98
IUPAC Name5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2cc3c(s2)CCSC3)o1
InChIInChI=1S/C9H8N2OS3/c13-9-11-10-8(12-9)7-3-5-4-14-2-1-6(5)15-7/h3H,1-2,4H2,(H,11,13)
InChIKeyRRBMRUFFFXBYRB-UHFFFAOYSA-N
XLogP3.25
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3H-1,3,4-oxadiazole-2-thione (CID 81261206) is 5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3H-1,3,4-oxadiazole-2-thione is S=c1[nH]nc(-c2cc3c(s2)CCSC3)o1.
What is the InChIKey of 5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is RRBMRUFFFXBYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS3/c13-9-11-10-8(12-9)7-3-5-4-14-2-1-6(5)15-7/h3H,1-2,4H2,(H,11,13).
What are the key properties of 5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3H-1,3,4-oxadiazole-2-thione?
5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 256.38 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 81261206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).