2-[(2-tert-butyl-1,3-thiazol-4-yl)-hydroxymethyl]-2-methylbutanenitrile

C13H20N2OS — CID 113472551

IUPAC2-[(2-tert-butyl-1,3-thiazol-4-yl)-hydroxymethyl]-2-methylbutanenitrile
SMILESCCC(C)(C#N)C(O)c1csc(C(C)(C)C)n1
InChIInChI=1S/C13H20N2OS/c1-6-13(5,8-14)10(16)9-7-17-11(15-9)12(2,3)4/h7,10,16H,6H2,1-5H3
InChIKeyIFNRWQXJGJLQFJ-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.41
Rot. Bonds3

About 2-[(2-tert-butyl-1,3-thiazol-4-yl)-hydroxymethyl]-2-methylbutanenitrile

2-[(2-tert-butyl-1,3-thiazol-4-yl)-hydroxymethyl]-2-methylbutanenitrile (PubChem CID 113472551) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-[(2-tert-butyl-1,3-thiazol-4-yl)-hydroxymethyl]-2-methylbutanenitrile.

Molecular Properties

Compound Name2-[(2-tert-butyl-1,3-thiazol-4-yl)-hydroxymethyl]-2-methylbutanenitrile
PubChem CID113472551
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-[(2-tert-butyl-1,3-thiazol-4-yl)-hydroxymethyl]-2-methylbutanenitrile
SMILESCCC(C)(C#N)C(O)c1csc(C(C)(C)C)n1
InChIInChI=1S/C13H20N2OS/c1-6-13(5,8-14)10(16)9-7-17-11(15-9)12(2,3)4/h7,10,16H,6H2,1-5H3
InChIKeyIFNRWQXJGJLQFJ-UHFFFAOYSA-N
XLogP3.41
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[hydroxy(pyridin-2-yl)methyl]-2-methylbutanenitrile
CID 79137493
2-tert-butyl-4-propan-2-yl-1,3-thiazole
CID 22975254
1-(2-tert-butyl-1,3-thiazol-4-yl)-2-(3,5-difluorophenyl)ethanol
CID 105402780
2-tert-butyl-4-(dimethoxymethyl)-1,3-thiazole
CID 66056335
methyl 2-(2-tert-butyl-1,3-thiazol-4-yl)butanoate
CID 116891437
2-[(2-ethylpyrazol-3-yl)-hydroxymethyl]-2-methylbutanenitrile
CID 114558131
2-[(4-ethylphenyl)-hydroxymethyl]-2-methylbutanenitrile
CID 79136342
1-[2-(2-methoxybutan-2-yl)-1,3-thiazol-4-yl]ethanol
CID 116775255
2-amino-2-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]acetic acid
CID 103097346
2-(4-propan-2-yl-1,3-thiazol-2-yl)-N-propylbutan-2-amine
CID 61335180
2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-2-methylbutanenitrile
CID 79136280
2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile
CID 79133121

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butyl-1,3-thiazol-4-yl)-hydroxymethyl]-2-methylbutanenitrile?
The IUPAC name of 2-[(2-tert-butyl-1,3-thiazol-4-yl)-hydroxymethyl]-2-methylbutanenitrile (CID 113472551) is 2-[(2-tert-butyl-1,3-thiazol-4-yl)-hydroxymethyl]-2-methylbutanenitrile.
What is the SMILES notation for 2-[(2-tert-butyl-1,3-thiazol-4-yl)-hydroxymethyl]-2-methylbutanenitrile?
The canonical SMILES for 2-[(2-tert-butyl-1,3-thiazol-4-yl)-hydroxymethyl]-2-methylbutanenitrile is CCC(C)(C#N)C(O)c1csc(C(C)(C)C)n1.
What is the InChIKey of 2-[(2-tert-butyl-1,3-thiazol-4-yl)-hydroxymethyl]-2-methylbutanenitrile?
The InChIKey is IFNRWQXJGJLQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-6-13(5,8-14)10(16)9-7-17-11(15-9)12(2,3)4/h7,10,16H,6H2,1-5H3.
What are the key properties of 2-[(2-tert-butyl-1,3-thiazol-4-yl)-hydroxymethyl]-2-methylbutanenitrile?
2-[(2-tert-butyl-1,3-thiazol-4-yl)-hydroxymethyl]-2-methylbutanenitrile has a molecular weight of 252.38 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyl-1,3-thiazol-4-yl)-hydroxymethyl]-2-methylbutanenitrile is sourced from PubChem (CID 113472551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).