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

C9H13NOS — CID 65168475

IUPAC1-(4,5-dimethyl-1,3-thiazol-2-yl)butan-2-one
SMILESCCC(=O)Cc1nc(C)c(C)s1
InChIInChI=1S/C9H13NOS/c1-4-8(11)5-9-10-6(2)7(3)12-9/h4-5H2,1-3H3
InChIKeyVPNIAYXZVRZEMQ-UHFFFAOYSA-N
MW183.28 g/mol
LogP2.28
Rot. Bonds3

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

1-(4,5-dimethyl-1,3-thiazol-2-yl)butan-2-one (PubChem CID 65168475) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is 1-(4,5-dimethyl-1,3-thiazol-2-yl)butan-2-one.

Molecular Properties

Compound Name1-(4,5-dimethyl-1,3-thiazol-2-yl)butan-2-one
PubChem CID65168475
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC Name1-(4,5-dimethyl-1,3-thiazol-2-yl)butan-2-one
SMILESCCC(=O)Cc1nc(C)c(C)s1
InChIInChI=1S/C9H13NOS/c1-4-8(11)5-9-10-6(2)7(3)12-9/h4-5H2,1-3H3
InChIKeyVPNIAYXZVRZEMQ-UHFFFAOYSA-N
XLogP2.28
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-1,3-thiazol-2-yl)butan-2-one?
The IUPAC name of 1-(4,5-dimethyl-1,3-thiazol-2-yl)butan-2-one (CID 65168475) is 1-(4,5-dimethyl-1,3-thiazol-2-yl)butan-2-one.
What is the SMILES notation for 1-(4,5-dimethyl-1,3-thiazol-2-yl)butan-2-one?
The canonical SMILES for 1-(4,5-dimethyl-1,3-thiazol-2-yl)butan-2-one is CCC(=O)Cc1nc(C)c(C)s1.
What is the InChIKey of 1-(4,5-dimethyl-1,3-thiazol-2-yl)butan-2-one?
The InChIKey is VPNIAYXZVRZEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS/c1-4-8(11)5-9-10-6(2)7(3)12-9/h4-5H2,1-3H3.
What are the key properties of 1-(4,5-dimethyl-1,3-thiazol-2-yl)butan-2-one?
1-(4,5-dimethyl-1,3-thiazol-2-yl)butan-2-one has a molecular weight of 183.28 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-1,3-thiazol-2-yl)butan-2-one is sourced from PubChem (CID 65168475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).