2-butyl-1-(2-fluoro-1,3-thiazol-4-yl)-2-methylnonan-1-one

C17H28FNOS — CID 146632982

IUPAC2-butyl-1-(2-fluoro-1,3-thiazol-4-yl)-2-methylnonan-1-one
SMILESCCCCCCCC(C)(CCCC)C(=O)c1csc(F)n1
InChIInChI=1S/C17H28FNOS/c1-4-6-8-9-10-12-17(3,11-7-5-2)15(20)14-13-21-16(18)19-14/h13H,4-12H2,1-3H3
InChIKeyXKMVQHMEAQCQTI-UHFFFAOYSA-N
MW313.48 g/mol
LogP6.02
Rot. Bonds11

About 2-butyl-1-(2-fluoro-1,3-thiazol-4-yl)-2-methylnonan-1-one

2-butyl-1-(2-fluoro-1,3-thiazol-4-yl)-2-methylnonan-1-one (PubChem CID 146632982) has the molecular formula C17H28FNOS and a molecular weight of 313.48 g/mol. Its IUPAC name is 2-butyl-1-(2-fluoro-1,3-thiazol-4-yl)-2-methylnonan-1-one.

Molecular Properties

Compound Name2-butyl-1-(2-fluoro-1,3-thiazol-4-yl)-2-methylnonan-1-one
PubChem CID146632982
Molecular FormulaC17H28FNOS
Molecular Weight313.48 g/mol
Exact Mass313.19
IUPAC Name2-butyl-1-(2-fluoro-1,3-thiazol-4-yl)-2-methylnonan-1-one
SMILESCCCCCCCC(C)(CCCC)C(=O)c1csc(F)n1
InChIInChI=1S/C17H28FNOS/c1-4-6-8-9-10-12-17(3,11-7-5-2)15(20)14-13-21-16(18)19-14/h13H,4-12H2,1-3H3
InChIKeyXKMVQHMEAQCQTI-UHFFFAOYSA-N
XLogP6.02
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.48
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-(2-fluoro-1,3-thiazol-4-yl)-2-methylnonan-1-one?
The IUPAC name of 2-butyl-1-(2-fluoro-1,3-thiazol-4-yl)-2-methylnonan-1-one (CID 146632982) is 2-butyl-1-(2-fluoro-1,3-thiazol-4-yl)-2-methylnonan-1-one.
What is the SMILES notation for 2-butyl-1-(2-fluoro-1,3-thiazol-4-yl)-2-methylnonan-1-one?
The canonical SMILES for 2-butyl-1-(2-fluoro-1,3-thiazol-4-yl)-2-methylnonan-1-one is CCCCCCCC(C)(CCCC)C(=O)c1csc(F)n1.
What is the InChIKey of 2-butyl-1-(2-fluoro-1,3-thiazol-4-yl)-2-methylnonan-1-one?
The InChIKey is XKMVQHMEAQCQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FNOS/c1-4-6-8-9-10-12-17(3,11-7-5-2)15(20)14-13-21-16(18)19-14/h13H,4-12H2,1-3H3.
What are the key properties of 2-butyl-1-(2-fluoro-1,3-thiazol-4-yl)-2-methylnonan-1-one?
2-butyl-1-(2-fluoro-1,3-thiazol-4-yl)-2-methylnonan-1-one has a molecular weight of 313.48 g/mol, XLogP of 6.02, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-(2-fluoro-1,3-thiazol-4-yl)-2-methylnonan-1-one is sourced from PubChem (CID 146632982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).