2-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpropanenitrile

C11H14N2OS — CID 103097401

IUPAC2-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1nc2c(s1)CCCC2O
InChIInChI=1S/C11H14N2OS/c1-11(2,6-12)10-13-9-7(14)4-3-5-8(9)15-10/h7,14H,3-5H2,1-2H3
InChIKeyJTZQVGBYMOORSM-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.31
Rot. Bonds1

About 2-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpropanenitrile

2-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpropanenitrile (PubChem CID 103097401) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpropanenitrile
PubChem CID103097401
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name2-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1nc2c(s1)CCCC2O
InChIInChI=1S/C11H14N2OS/c1-11(2,6-12)10-13-9-7(14)4-3-5-8(9)15-10/h7,14H,3-5H2,1-2H3
InChIKeyJTZQVGBYMOORSM-UHFFFAOYSA-N
XLogP2.31
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpropanenitrile?
The IUPAC name of 2-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpropanenitrile (CID 103097401) is 2-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpropanenitrile?
The canonical SMILES for 2-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpropanenitrile is CC(C)(C#N)c1nc2c(s1)CCCC2O.
What is the InChIKey of 2-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpropanenitrile?
The InChIKey is JTZQVGBYMOORSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-11(2,6-12)10-13-9-7(14)4-3-5-8(9)15-10/h7,14H,3-5H2,1-2H3.
What are the key properties of 2-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpropanenitrile?
2-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpropanenitrile has a molecular weight of 222.31 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpropanenitrile is sourced from PubChem (CID 103097401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).