1-(6-fluoro-1-benzothiophen-2-yl)-2-methylbutan-1-one

C13H13FOS — CID 115788013

IUPAC1-(6-fluoro-1-benzothiophen-2-yl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C13H13FOS/c1-3-8(2)13(15)12-6-9-4-5-10(14)7-11(9)16-12/h4-8H,3H2,1-2H3
InChIKeyJGCNWNSRORWNKH-UHFFFAOYSA-N
MW236.31 g/mol
LogP4.27
Rot. Bonds3

About 1-(6-fluoro-1-benzothiophen-2-yl)-2-methylbutan-1-one

1-(6-fluoro-1-benzothiophen-2-yl)-2-methylbutan-1-one (PubChem CID 115788013) has the molecular formula C13H13FOS and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-(6-fluoro-1-benzothiophen-2-yl)-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(6-fluoro-1-benzothiophen-2-yl)-2-methylbutan-1-one
PubChem CID115788013
Molecular FormulaC13H13FOS
Molecular Weight236.31 g/mol
Exact Mass236.07
IUPAC Name1-(6-fluoro-1-benzothiophen-2-yl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C13H13FOS/c1-3-8(2)13(15)12-6-9-4-5-10(14)7-11(9)16-12/h4-8H,3H2,1-2H3
InChIKeyJGCNWNSRORWNKH-UHFFFAOYSA-N
XLogP4.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-diethyl-6-fluoro-1-benzothiophene-2-carboxamide
CID 78911895
6-fluoro-N-(2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 29205600
2-(6-fluoro-1-benzothiophene-2-carbonyl)-4-methylpentanenitrile
CID 81104727
1-(5-fluoro-1-benzothiophen-2-yl)-2-methylpentan-1-one
CID 107891211
6-fluoro-N-[(2R)-1-hydroxypropan-2-yl]-1-benzothiophene-2-carboxamide
CID 81104873
ethyl 2-[(6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate
CID 78969683
6-fluoro-N-[2-(propan-2-ylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 81105182
6-fluoro-N-hex-5-yn-3-yl-1-benzothiophene-2-carboxamide
CID 115647228
6-fluoro-1-benzothiophene-2-carbonyl azide
CID 81105011
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104472
N-(2-bromo-4-methylpentyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 107157762
2-methyl-1-thieno[3,2-b]thiophen-5-ylbutan-1-one
CID 115787961

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-1-benzothiophen-2-yl)-2-methylbutan-1-one?
The IUPAC name of 1-(6-fluoro-1-benzothiophen-2-yl)-2-methylbutan-1-one (CID 115788013) is 1-(6-fluoro-1-benzothiophen-2-yl)-2-methylbutan-1-one.
What is the SMILES notation for 1-(6-fluoro-1-benzothiophen-2-yl)-2-methylbutan-1-one?
The canonical SMILES for 1-(6-fluoro-1-benzothiophen-2-yl)-2-methylbutan-1-one is CCC(C)C(=O)c1cc2ccc(F)cc2s1.
What is the InChIKey of 1-(6-fluoro-1-benzothiophen-2-yl)-2-methylbutan-1-one?
The InChIKey is JGCNWNSRORWNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FOS/c1-3-8(2)13(15)12-6-9-4-5-10(14)7-11(9)16-12/h4-8H,3H2,1-2H3.
What are the key properties of 1-(6-fluoro-1-benzothiophen-2-yl)-2-methylbutan-1-one?
1-(6-fluoro-1-benzothiophen-2-yl)-2-methylbutan-1-one has a molecular weight of 236.31 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-1-benzothiophen-2-yl)-2-methylbutan-1-one is sourced from PubChem (CID 115788013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).