6-[(2-methylpropan-2-yl)oxy]-3H-1,3-benzothiazole-2-thione

C11H13NOS2 — CID 25068807

IUPAC6-[(2-methylpropan-2-yl)oxy]-3H-1,3-benzothiazole-2-thione
SMILESCC(C)(C)Oc1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C11H13NOS2/c1-11(2,3)13-7-4-5-8-9(6-7)15-10(14)12-8/h4-6H,1-3H3,(H,12,14)
InChIKeyYLPFKMJFLQGGKZ-UHFFFAOYSA-N
MW239.36 g/mol
LogP4.14
Rot. Bonds1

About 6-[(2-methylpropan-2-yl)oxy]-3H-1,3-benzothiazole-2-thione

6-[(2-methylpropan-2-yl)oxy]-3H-1,3-benzothiazole-2-thione (PubChem CID 25068807) has the molecular formula C11H13NOS2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 6-[(2-methylpropan-2-yl)oxy]-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name6-[(2-methylpropan-2-yl)oxy]-3H-1,3-benzothiazole-2-thione
PubChem CID25068807
Molecular FormulaC11H13NOS2
Molecular Weight239.36 g/mol
Exact Mass239.04
IUPAC Name6-[(2-methylpropan-2-yl)oxy]-3H-1,3-benzothiazole-2-thione
SMILESCC(C)(C)Oc1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C11H13NOS2/c1-11(2,3)13-7-4-5-8-9(6-7)15-10(14)12-8/h4-6H,1-3H3,(H,12,14)
InChIKeyYLPFKMJFLQGGKZ-UHFFFAOYSA-N
XLogP4.14
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-[(2-methylpropan-2-yl)oxy]-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 6-[(2-methylpropan-2-yl)oxy]-3H-1,3-benzothiazole-2-thione (CID 25068807) is 6-[(2-methylpropan-2-yl)oxy]-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 6-[(2-methylpropan-2-yl)oxy]-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 6-[(2-methylpropan-2-yl)oxy]-3H-1,3-benzothiazole-2-thione is CC(C)(C)Oc1ccc2[nH]c(=S)sc2c1.
What is the InChIKey of 6-[(2-methylpropan-2-yl)oxy]-3H-1,3-benzothiazole-2-thione?
The InChIKey is YLPFKMJFLQGGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS2/c1-11(2,3)13-7-4-5-8-9(6-7)15-10(14)12-8/h4-6H,1-3H3,(H,12,14).
What are the key properties of 6-[(2-methylpropan-2-yl)oxy]-3H-1,3-benzothiazole-2-thione?
6-[(2-methylpropan-2-yl)oxy]-3H-1,3-benzothiazole-2-thione has a molecular weight of 239.36 g/mol, XLogP of 4.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylpropan-2-yl)oxy]-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 25068807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).