1-(1-benzothiophen-3-yl)-3-propylhexan-2-one

C17H22OS — CID 114965645

IUPAC1-(1-benzothiophen-3-yl)-3-propylhexan-2-one
SMILESCCCC(CCC)C(=O)Cc1csc2ccccc12
InChIInChI=1S/C17H22OS/c1-3-7-13(8-4-2)16(18)11-14-12-19-17-10-6-5-9-15(14)17/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3
InChIKeyPDVQMTBWFBWQHG-UHFFFAOYSA-N
MW274.43 g/mol
LogP5.23
Rot. Bonds7

About 1-(1-benzothiophen-3-yl)-3-propylhexan-2-one

1-(1-benzothiophen-3-yl)-3-propylhexan-2-one (PubChem CID 114965645) has the molecular formula C17H22OS and a molecular weight of 274.43 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-propylhexan-2-one.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-propylhexan-2-one
PubChem CID114965645
Molecular FormulaC17H22OS
Molecular Weight274.43 g/mol
Exact Mass274.14
IUPAC Name1-(1-benzothiophen-3-yl)-3-propylhexan-2-one
SMILESCCCC(CCC)C(=O)Cc1csc2ccccc12
InChIInChI=1S/C17H22OS/c1-3-7-13(8-4-2)16(18)11-14-12-19-17-10-6-5-9-15(14)17/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3
InChIKeyPDVQMTBWFBWQHG-UHFFFAOYSA-N
XLogP5.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.43
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-benzothiophen-3-ylmethyl)pentan-2-amine
CID 60704533
ethane;3-ethyl-1-benzothiophene;bis(3-methyl-1-benzothiophene)
CID 142901816
7-amino-1-(1-benzothiophen-3-yl)-5-ethylheptan-2-one
CID 116578159
6-(1-benzothiophen-3-yl)hexane-2,3,5-trione
CID 59961659
N-(1-benzothiophen-3-ylmethyl)hexan-3-amine
CID 62698113
3-(4-bromoheptyl)-1-benzothiophene
CID 64507607
1-(1-benzothiophen-3-yl)-4-ethoxybutan-2-one
CID 105084973
1-(1-benzothiophen-3-yl)-N-methylhexan-3-amine
CID 63737912
1-(1-benzothiophen-3-yl)-N-methyl-3-propylhexan-2-amine
CID 115823570
1-(1-benzothiophen-3-yl)propan-2-ol
CID 63738111
2-(1-benzothiophen-3-yl)-1-(2-methyl-3-pyridinyl)ethanone
CID 105085021
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CID 136559478

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-3-propylhexan-2-one?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-propylhexan-2-one (CID 114965645) is 1-(1-benzothiophen-3-yl)-3-propylhexan-2-one.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-propylhexan-2-one?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-propylhexan-2-one is CCCC(CCC)C(=O)Cc1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-propylhexan-2-one?
The InChIKey is PDVQMTBWFBWQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22OS/c1-3-7-13(8-4-2)16(18)11-14-12-19-17-10-6-5-9-15(14)17/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-3-propylhexan-2-one?
1-(1-benzothiophen-3-yl)-3-propylhexan-2-one has a molecular weight of 274.43 g/mol, XLogP of 5.23, 7 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-propylhexan-2-one is sourced from PubChem (CID 114965645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).