3-cyclopropyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)butan-2-one

C12H17NOS — CID 115789480

IUPAC3-cyclopropyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)butan-2-one
SMILESCc1nc(CC(=O)C(C)C2CC2)sc1C
InChIInChI=1S/C12H17NOS/c1-7(10-4-5-10)11(14)6-12-13-8(2)9(3)15-12/h7,10H,4-6H2,1-3H3
InChIKeyJDZKTLHIRKKDSW-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.92
Rot. Bonds4

About 3-cyclopropyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)butan-2-one

3-cyclopropyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)butan-2-one (PubChem CID 115789480) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-cyclopropyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)butan-2-one.

Molecular Properties

Compound Name3-cyclopropyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)butan-2-one
PubChem CID115789480
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name3-cyclopropyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)butan-2-one
SMILESCc1nc(CC(=O)C(C)C2CC2)sc1C
InChIInChI=1S/C12H17NOS/c1-7(10-4-5-10)11(14)6-12-13-8(2)9(3)15-12/h7,10H,4-6H2,1-3H3
InChIKeyJDZKTLHIRKKDSW-UHFFFAOYSA-N
XLogP2.92
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)butan-2-one?
The IUPAC name of 3-cyclopropyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)butan-2-one (CID 115789480) is 3-cyclopropyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)butan-2-one.
What is the SMILES notation for 3-cyclopropyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)butan-2-one?
The canonical SMILES for 3-cyclopropyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)butan-2-one is Cc1nc(CC(=O)C(C)C2CC2)sc1C.
What is the InChIKey of 3-cyclopropyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)butan-2-one?
The InChIKey is JDZKTLHIRKKDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-7(10-4-5-10)11(14)6-12-13-8(2)9(3)15-12/h7,10H,4-6H2,1-3H3.
What are the key properties of 3-cyclopropyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)butan-2-one?
3-cyclopropyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)butan-2-one has a molecular weight of 223.34 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)butan-2-one is sourced from PubChem (CID 115789480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).