5-(7-chlorothieno[2,3-f][1,3]benzodioxol-6-yl)-3H-1,3,4-oxadiazole-2-thione

C11H5ClN2O3S2 — CID 10852631

IUPAC5-(7-chlorothieno[2,3-f][1,3]benzodioxol-6-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2sc3cc4c(cc3c2Cl)OCO4)o1
InChIInChI=1S/C11H5ClN2O3S2/c12-8-4-1-5-6(16-3-15-5)2-7(4)19-9(8)10-13-14-11(18)17-10/h1-2H,3H2,(H,14,18)
InChIKeyRMWXVXQNQMCXHP-UHFFFAOYSA-N
MW312.76 g/mol
LogP4.00
Rot. Bonds1

About 5-(7-chlorothieno[2,3-f][1,3]benzodioxol-6-yl)-3H-1,3,4-oxadiazole-2-thione

5-(7-chlorothieno[2,3-f][1,3]benzodioxol-6-yl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 10852631) has the molecular formula C11H5ClN2O3S2 and a molecular weight of 312.76 g/mol. Its IUPAC name is 5-(7-chlorothieno[2,3-f][1,3]benzodioxol-6-yl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(7-chlorothieno[2,3-f][1,3]benzodioxol-6-yl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID10852631
Molecular FormulaC11H5ClN2O3S2
Molecular Weight312.76 g/mol
Exact Mass311.94
IUPAC Name5-(7-chlorothieno[2,3-f][1,3]benzodioxol-6-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2sc3cc4c(cc3c2Cl)OCO4)o1
InChIInChI=1S/C11H5ClN2O3S2/c12-8-4-1-5-6(16-3-15-5)2-7(4)19-9(8)10-13-14-11(18)17-10/h1-2H,3H2,(H,14,18)
InChIKeyRMWXVXQNQMCXHP-UHFFFAOYSA-N
XLogP4.00
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 54.00
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-(7-chlorothieno[2,3-f][1,3]benzodioxol-6-yl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(7-chlorothieno[2,3-f][1,3]benzodioxol-6-yl)-3H-1,3,4-oxadiazole-2-thione (CID 10852631) is 5-(7-chlorothieno[2,3-f][1,3]benzodioxol-6-yl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(7-chlorothieno[2,3-f][1,3]benzodioxol-6-yl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(7-chlorothieno[2,3-f][1,3]benzodioxol-6-yl)-3H-1,3,4-oxadiazole-2-thione is S=c1[nH]nc(-c2sc3cc4c(cc3c2Cl)OCO4)o1.
What is the InChIKey of 5-(7-chlorothieno[2,3-f][1,3]benzodioxol-6-yl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is RMWXVXQNQMCXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClN2O3S2/c12-8-4-1-5-6(16-3-15-5)2-7(4)19-9(8)10-13-14-11(18)17-10/h1-2H,3H2,(H,14,18).
What are the key properties of 5-(7-chlorothieno[2,3-f][1,3]benzodioxol-6-yl)-3H-1,3,4-oxadiazole-2-thione?
5-(7-chlorothieno[2,3-f][1,3]benzodioxol-6-yl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 312.76 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-chlorothieno[2,3-f][1,3]benzodioxol-6-yl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 10852631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).