1-(5,6-dimethyl-1-benzothiophen-2-yl)-3-methylbutan-1-one

C15H18OS — CID 160702023

IUPAC1-(5,6-dimethyl-1-benzothiophen-2-yl)-3-methylbutan-1-one
SMILESCc1cc2cc(C(=O)CC(C)C)sc2cc1C
InChIInChI=1S/C15H18OS/c1-9(2)5-13(16)15-8-12-6-10(3)11(4)7-14(12)17-15/h6-9H,5H2,1-4H3
InChIKeyVGTDJXPCSWUXFW-UHFFFAOYSA-N
MW246.38 g/mol
LogP4.75
Rot. Bonds3

About 1-(5,6-dimethyl-1-benzothiophen-2-yl)-3-methylbutan-1-one

1-(5,6-dimethyl-1-benzothiophen-2-yl)-3-methylbutan-1-one (PubChem CID 160702023) has the molecular formula C15H18OS and a molecular weight of 246.38 g/mol. Its IUPAC name is 1-(5,6-dimethyl-1-benzothiophen-2-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(5,6-dimethyl-1-benzothiophen-2-yl)-3-methylbutan-1-one
PubChem CID160702023
Molecular FormulaC15H18OS
Molecular Weight246.38 g/mol
Exact Mass246.11
IUPAC Name1-(5,6-dimethyl-1-benzothiophen-2-yl)-3-methylbutan-1-one
SMILESCc1cc2cc(C(=O)CC(C)C)sc2cc1C
InChIInChI=1S/C15H18OS/c1-9(2)5-13(16)15-8-12-6-10(3)11(4)7-14(12)17-15/h6-9H,5H2,1-4H3
InChIKeyVGTDJXPCSWUXFW-UHFFFAOYSA-N
XLogP4.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-4-hydroxy-3-methylbutan-1-one
CID 134417107
(3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-3-methylpentane-1,4-dione
CID 134391896
CID 142319800
CID 142319800
1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-ethylpentane-1,4-dione
CID 134391878
(2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;sulfane
CID 159895863
4-(6-bromo-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 139531795
(2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 134391994
methyl 4-(5-bromo-6-methyl-1-benzothiophen-2-yl)-4-oxobutanoate
CID 139531530
sodium;(2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;methyl (2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;sulfane;hydroxide
CID 161001218
1-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-3-methylbutan-1-one
CID 166928765
methyl 2-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-oxoethyl]pentanoate
CID 134392012
(2S)-4-[6-methoxy-5-[2-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 158569982

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-1-benzothiophen-2-yl)-3-methylbutan-1-one?
The IUPAC name of 1-(5,6-dimethyl-1-benzothiophen-2-yl)-3-methylbutan-1-one (CID 160702023) is 1-(5,6-dimethyl-1-benzothiophen-2-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(5,6-dimethyl-1-benzothiophen-2-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-(5,6-dimethyl-1-benzothiophen-2-yl)-3-methylbutan-1-one is Cc1cc2cc(C(=O)CC(C)C)sc2cc1C.
What is the InChIKey of 1-(5,6-dimethyl-1-benzothiophen-2-yl)-3-methylbutan-1-one?
The InChIKey is VGTDJXPCSWUXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18OS/c1-9(2)5-13(16)15-8-12-6-10(3)11(4)7-14(12)17-15/h6-9H,5H2,1-4H3.
What are the key properties of 1-(5,6-dimethyl-1-benzothiophen-2-yl)-3-methylbutan-1-one?
1-(5,6-dimethyl-1-benzothiophen-2-yl)-3-methylbutan-1-one has a molecular weight of 246.38 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-1-benzothiophen-2-yl)-3-methylbutan-1-one is sourced from PubChem (CID 160702023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).