1-(1-benzothiophen-3-yl)-3,5-dimethylhexan-1-one

C16H20OS — CID 114201676

IUPAC1-(1-benzothiophen-3-yl)-3,5-dimethylhexan-1-one
SMILESCC(C)CC(C)CC(=O)c1csc2ccccc12
InChIInChI=1S/C16H20OS/c1-11(2)8-12(3)9-15(17)14-10-18-16-7-5-4-6-13(14)16/h4-7,10-12H,8-9H2,1-3H3
InChIKeyZZGKZSYQOYDWJR-UHFFFAOYSA-N
MW260.40 g/mol
LogP5.16
Rot. Bonds5

About 1-(1-benzothiophen-3-yl)-3,5-dimethylhexan-1-one

1-(1-benzothiophen-3-yl)-3,5-dimethylhexan-1-one (PubChem CID 114201676) has the molecular formula C16H20OS and a molecular weight of 260.40 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3,5-dimethylhexan-1-one.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3,5-dimethylhexan-1-one
PubChem CID114201676
Molecular FormulaC16H20OS
Molecular Weight260.40 g/mol
Exact Mass260.12
IUPAC Name1-(1-benzothiophen-3-yl)-3,5-dimethylhexan-1-one
SMILESCC(C)CC(C)CC(=O)c1csc2ccccc12
InChIInChI=1S/C16H20OS/c1-11(2)8-12(3)9-15(17)14-10-18-16-7-5-4-6-13(14)16/h4-7,10-12H,8-9H2,1-3H3
InChIKeyZZGKZSYQOYDWJR-UHFFFAOYSA-N
XLogP5.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.40
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-hydroxy-4-methylpentyl)-1-benzothiophene-3-carboxamide
CID 103770892
1-(1-benzothiophen-3-yl)-4-[di(propan-2-yl)amino]butan-1-one
CID 3046056
ethyl 1-benzothiophene-3-carboxylate
CID 898679
4-(1-benzothiophen-3-yl)-2,4-dioxobutanoic acid
CID 510857
N-(3-amino-2-methylpropyl)-1-benzothiophene-3-carboxamide
CID 115271656
N-[(2S)-2-hydroxypropyl]-1-benzothiophene-3-carboxamide
CID 83030979
1-(1-benzothiophen-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114981946
1-(1-benzothiophen-3-yl)-5-bromopentan-1-one
CID 146011096
N-(1-bromopropan-2-yl)-1-benzothiophene-3-carboxamide
CID 114310766
1-(1-benzothiophen-3-yl)-4,4-dimethoxybutane-1,2-dione
CID 90092478
S-methyl 1-benzothiophene-3-carbothioate
CID 119090486
1-(1-benzothiophen-3-yl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063264

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-3,5-dimethylhexan-1-one?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3,5-dimethylhexan-1-one (CID 114201676) is 1-(1-benzothiophen-3-yl)-3,5-dimethylhexan-1-one.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3,5-dimethylhexan-1-one?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3,5-dimethylhexan-1-one is CC(C)CC(C)CC(=O)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3,5-dimethylhexan-1-one?
The InChIKey is ZZGKZSYQOYDWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20OS/c1-11(2)8-12(3)9-15(17)14-10-18-16-7-5-4-6-13(14)16/h4-7,10-12H,8-9H2,1-3H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-3,5-dimethylhexan-1-one?
1-(1-benzothiophen-3-yl)-3,5-dimethylhexan-1-one has a molecular weight of 260.40 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-3,5-dimethylhexan-1-one is sourced from PubChem (CID 114201676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).