6-isothiocyanato-2-thiophen-2-yl-1,3-benzoxazole

C12H6N2OS2 — CID 12781917

IUPAC6-isothiocyanato-2-thiophen-2-yl-1,3-benzoxazole
SMILESS=C=Nc1ccc2nc(-c3cccs3)oc2c1
InChIInChI=1S/C12H6N2OS2/c16-7-13-8-3-4-9-10(6-8)15-12(14-9)11-2-1-5-17-11/h1-6H
InChIKeyUOACKPRNMXWDBR-UHFFFAOYSA-N
MW258.33 g/mol
LogP4.29
Rot. Bonds2

About 6-isothiocyanato-2-thiophen-2-yl-1,3-benzoxazole

6-isothiocyanato-2-thiophen-2-yl-1,3-benzoxazole (PubChem CID 12781917) has the molecular formula C12H6N2OS2 and a molecular weight of 258.33 g/mol. Its IUPAC name is 6-isothiocyanato-2-thiophen-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Name6-isothiocyanato-2-thiophen-2-yl-1,3-benzoxazole
PubChem CID12781917
Molecular FormulaC12H6N2OS2
Molecular Weight258.33 g/mol
Exact Mass257.99
IUPAC Name6-isothiocyanato-2-thiophen-2-yl-1,3-benzoxazole
SMILESS=C=Nc1ccc2nc(-c3cccs3)oc2c1
InChIInChI=1S/C12H6N2OS2/c16-7-13-8-3-4-9-10(6-8)15-12(14-9)11-2-1-5-17-11/h1-6H
InChIKeyUOACKPRNMXWDBR-UHFFFAOYSA-N
XLogP4.29
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-isothiocyanato-2-thiophen-2-yl-1,3-benzoxazole?
The IUPAC name of 6-isothiocyanato-2-thiophen-2-yl-1,3-benzoxazole (CID 12781917) is 6-isothiocyanato-2-thiophen-2-yl-1,3-benzoxazole.
What is the SMILES notation for 6-isothiocyanato-2-thiophen-2-yl-1,3-benzoxazole?
The canonical SMILES for 6-isothiocyanato-2-thiophen-2-yl-1,3-benzoxazole is S=C=Nc1ccc2nc(-c3cccs3)oc2c1.
What is the InChIKey of 6-isothiocyanato-2-thiophen-2-yl-1,3-benzoxazole?
The InChIKey is UOACKPRNMXWDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N2OS2/c16-7-13-8-3-4-9-10(6-8)15-12(14-9)11-2-1-5-17-11/h1-6H.
What are the key properties of 6-isothiocyanato-2-thiophen-2-yl-1,3-benzoxazole?
6-isothiocyanato-2-thiophen-2-yl-1,3-benzoxazole has a molecular weight of 258.33 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isothiocyanato-2-thiophen-2-yl-1,3-benzoxazole is sourced from PubChem (CID 12781917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).