2-butan-2-yloxy-4-chloro-1,3-thiazole-5-carbonitrile

C8H9ClN2OS — CID 130580636

IUPAC2-butan-2-yloxy-4-chloro-1,3-thiazole-5-carbonitrile
SMILESCCC(C)Oc1nc(Cl)c(C#N)s1
InChIInChI=1S/C8H9ClN2OS/c1-3-5(2)12-8-11-7(9)6(4-10)13-8/h5H,3H2,1-2H3
InChIKeyABICZIAKRZGNOE-UHFFFAOYSA-N
MW216.69 g/mol
LogP2.85
Rot. Bonds3

About 2-butan-2-yloxy-4-chloro-1,3-thiazole-5-carbonitrile

2-butan-2-yloxy-4-chloro-1,3-thiazole-5-carbonitrile (PubChem CID 130580636) has the molecular formula C8H9ClN2OS and a molecular weight of 216.69 g/mol. Its IUPAC name is 2-butan-2-yloxy-4-chloro-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-butan-2-yloxy-4-chloro-1,3-thiazole-5-carbonitrile
PubChem CID130580636
Molecular FormulaC8H9ClN2OS
Molecular Weight216.69 g/mol
Exact Mass216.01
IUPAC Name2-butan-2-yloxy-4-chloro-1,3-thiazole-5-carbonitrile
SMILESCCC(C)Oc1nc(Cl)c(C#N)s1
InChIInChI=1S/C8H9ClN2OS/c1-3-5(2)12-8-11-7(9)6(4-10)13-8/h5H,3H2,1-2H3
InChIKeyABICZIAKRZGNOE-UHFFFAOYSA-N
XLogP2.85
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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 130580624
CID 130580624
CID 5325028
CID 5325028
CID 130580627
CID 130580627
CID 130580621
CID 130580621
CID 130580628
CID 130580628
CID 130580629
CID 130580629
CID 130580632
CID 130580632
CID 130580633
CID 130580633
CID 130580646
CID 130580646
CID 130580647
CID 130580647
CID 130580650
CID 130580650
CID 130580653
CID 130580653

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxy-4-chloro-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-butan-2-yloxy-4-chloro-1,3-thiazole-5-carbonitrile (CID 130580636) is 2-butan-2-yloxy-4-chloro-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-butan-2-yloxy-4-chloro-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-butan-2-yloxy-4-chloro-1,3-thiazole-5-carbonitrile is CCC(C)Oc1nc(Cl)c(C#N)s1.
What is the InChIKey of 2-butan-2-yloxy-4-chloro-1,3-thiazole-5-carbonitrile?
The InChIKey is ABICZIAKRZGNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2OS/c1-3-5(2)12-8-11-7(9)6(4-10)13-8/h5H,3H2,1-2H3.
What are the key properties of 2-butan-2-yloxy-4-chloro-1,3-thiazole-5-carbonitrile?
2-butan-2-yloxy-4-chloro-1,3-thiazole-5-carbonitrile has a molecular weight of 216.69 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxy-4-chloro-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 130580636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).