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

C13H13NOS — CID 19976946

IUPAC1-(3-phenyl-1,2-thiazol-5-yl)butan-1-one
SMILESCCCC(=O)c1cc(-c2ccccc2)ns1
InChIInChI=1S/C13H13NOS/c1-2-6-12(15)13-9-11(14-16-13)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3
InChIKeyRFXJHDRRHDYQQW-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.79
Rot. Bonds4

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

1-(3-phenyl-1,2-thiazol-5-yl)butan-1-one (PubChem CID 19976946) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is 1-(3-phenyl-1,2-thiazol-5-yl)butan-1-one.

Molecular Properties

Compound Name1-(3-phenyl-1,2-thiazol-5-yl)butan-1-one
PubChem CID19976946
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC Name1-(3-phenyl-1,2-thiazol-5-yl)butan-1-one
SMILESCCCC(=O)c1cc(-c2ccccc2)ns1
InChIInChI=1S/C13H13NOS/c1-2-6-12(15)13-9-11(14-16-13)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3
InChIKeyRFXJHDRRHDYQQW-UHFFFAOYSA-N
XLogP3.79
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenyl-1,2-thiazol-5-yl)butan-1-one?
The IUPAC name of 1-(3-phenyl-1,2-thiazol-5-yl)butan-1-one (CID 19976946) is 1-(3-phenyl-1,2-thiazol-5-yl)butan-1-one.
What is the SMILES notation for 1-(3-phenyl-1,2-thiazol-5-yl)butan-1-one?
The canonical SMILES for 1-(3-phenyl-1,2-thiazol-5-yl)butan-1-one is CCCC(=O)c1cc(-c2ccccc2)ns1.
What is the InChIKey of 1-(3-phenyl-1,2-thiazol-5-yl)butan-1-one?
The InChIKey is RFXJHDRRHDYQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c1-2-6-12(15)13-9-11(14-16-13)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3.
What are the key properties of 1-(3-phenyl-1,2-thiazol-5-yl)butan-1-one?
1-(3-phenyl-1,2-thiazol-5-yl)butan-1-one has a molecular weight of 231.32 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenyl-1,2-thiazol-5-yl)butan-1-one is sourced from PubChem (CID 19976946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).