1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)phenyl]ethanone

C17H16OS2 — CID 79226538

IUPAC1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1ccc(SCC2CSc3ccccc32)cc1
InChIInChI=1S/C17H16OS2/c1-12(18)13-6-8-15(9-7-13)19-10-14-11-20-17-5-3-2-4-16(14)17/h2-9,14H,10-11H2,1H3
InChIKeyOBOGFGNFFAKMDV-UHFFFAOYSA-N
MW300.45 g/mol
LogP4.87
Rot. Bonds4

About 1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)phenyl]ethanone

1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)phenyl]ethanone (PubChem CID 79226538) has the molecular formula C17H16OS2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)phenyl]ethanone
PubChem CID79226538
Molecular FormulaC17H16OS2
Molecular Weight300.45 g/mol
Exact Mass300.06
IUPAC Name1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1ccc(SCC2CSc3ccccc32)cc1
InChIInChI=1S/C17H16OS2/c1-12(18)13-6-8-15(9-7-13)19-10-14-11-20-17-5-3-2-4-16(14)17/h2-9,14H,10-11H2,1H3
InChIKeyOBOGFGNFFAKMDV-UHFFFAOYSA-N
XLogP4.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanone
CID 66397216
(2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propanoic acid
CID 107774776
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanol
CID 124511720
(2S)-2-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-3-methylbutanoic acid
CID 114189309
2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-4-methyl-1,3-thiazole
CID 79325639
3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-2-methylaniline
CID 79221647
2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-4-methylpyrimidine
CID 79326437
3-(2,3-dihydro-1-benzothiophen-3-yl)-2-methyl-1-phenylpropan-1-one
CID 104844996
1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 79318724
2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)ethanamine
CID 79221485
1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]propan-1-one
CID 79206702
2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propan-1-amine
CID 79220881

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)phenyl]ethanone?
The IUPAC name of 1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)phenyl]ethanone (CID 79226538) is 1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)phenyl]ethanone is CC(=O)c1ccc(SCC2CSc3ccccc32)cc1.
What is the InChIKey of 1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)phenyl]ethanone?
The InChIKey is OBOGFGNFFAKMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16OS2/c1-12(18)13-6-8-15(9-7-13)19-10-14-11-20-17-5-3-2-4-16(14)17/h2-9,14H,10-11H2,1H3.
What are the key properties of 1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)phenyl]ethanone?
1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)phenyl]ethanone has a molecular weight of 300.45 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 79226538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).