4-chloro-2-[(2-methylpropan-2-yl)oxy]-1,3-thiazole-5-carbonitrile

C8H9ClN2OS — CID 130580632

IUPAC4-chloro-2-[(2-methylpropan-2-yl)oxy]-1,3-thiazole-5-carbonitrile
SMILESCC(C)(C)Oc1nc(Cl)c(C#N)s1
InChIInChI=1S/C8H9ClN2OS/c1-8(2,3)12-7-11-6(9)5(4-10)13-7/h1-3H3
InChIKeyXYFIYHCNXDEMQB-UHFFFAOYSA-N
MW216.69 g/mol
LogP2.85
Rot. Bonds1

About 4-chloro-2-[(2-methylpropan-2-yl)oxy]-1,3-thiazole-5-carbonitrile

4-chloro-2-[(2-methylpropan-2-yl)oxy]-1,3-thiazole-5-carbonitrile (PubChem CID 130580632) has the molecular formula C8H9ClN2OS and a molecular weight of 216.69 g/mol. Its IUPAC name is 4-chloro-2-[(2-methylpropan-2-yl)oxy]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-[(2-methylpropan-2-yl)oxy]-1,3-thiazole-5-carbonitrile
PubChem CID130580632
Molecular FormulaC8H9ClN2OS
Molecular Weight216.69 g/mol
Exact Mass216.01
IUPAC Name4-chloro-2-[(2-methylpropan-2-yl)oxy]-1,3-thiazole-5-carbonitrile
SMILESCC(C)(C)Oc1nc(Cl)c(C#N)s1
InChIInChI=1S/C8H9ClN2OS/c1-8(2,3)12-7-11-6(9)5(4-10)13-7/h1-3H3
InChIKeyXYFIYHCNXDEMQB-UHFFFAOYSA-N
XLogP2.85
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 5325028
CID 5325028
CID 130580627
CID 130580627
CID 130561028
CID 130561028
CID 130580628
CID 130580628
CID 130580633
CID 130580633
CID 130580636
CID 130580636
CID 130580650
CID 130580650
CID 130580653
CID 130580653
CID 130580661
CID 130580661
CID 130580812
CID 130580812

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-methylpropan-2-yl)oxy]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-[(2-methylpropan-2-yl)oxy]-1,3-thiazole-5-carbonitrile (CID 130580632) is 4-chloro-2-[(2-methylpropan-2-yl)oxy]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-[(2-methylpropan-2-yl)oxy]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-[(2-methylpropan-2-yl)oxy]-1,3-thiazole-5-carbonitrile is CC(C)(C)Oc1nc(Cl)c(C#N)s1.
What is the InChIKey of 4-chloro-2-[(2-methylpropan-2-yl)oxy]-1,3-thiazole-5-carbonitrile?
The InChIKey is XYFIYHCNXDEMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2OS/c1-8(2,3)12-7-11-6(9)5(4-10)13-7/h1-3H3.
What are the key properties of 4-chloro-2-[(2-methylpropan-2-yl)oxy]-1,3-thiazole-5-carbonitrile?
4-chloro-2-[(2-methylpropan-2-yl)oxy]-1,3-thiazole-5-carbonitrile has a molecular weight of 216.69 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2-methylpropan-2-yl)oxy]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 130580632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).