1-(1-benzothiophen-7-yl)-2-(2-methylphenyl)sulfanylethanone

C17H14OS2 — CID 81153663

IUPAC1-(1-benzothiophen-7-yl)-2-(2-methylphenyl)sulfanylethanone
SMILESCc1ccccc1SCC(=O)c1cccc2ccsc12
InChIInChI=1S/C17H14OS2/c1-12-5-2-3-8-16(12)20-11-15(18)14-7-4-6-13-9-10-19-17(13)14/h2-10H,11H2,1H3
InChIKeyKAJSCQJHKXVNSV-UHFFFAOYSA-N
MW298.43 g/mol
LogP5.18
Rot. Bonds4

About 1-(1-benzothiophen-7-yl)-2-(2-methylphenyl)sulfanylethanone

1-(1-benzothiophen-7-yl)-2-(2-methylphenyl)sulfanylethanone (PubChem CID 81153663) has the molecular formula C17H14OS2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-(1-benzothiophen-7-yl)-2-(2-methylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(1-benzothiophen-7-yl)-2-(2-methylphenyl)sulfanylethanone
PubChem CID81153663
Molecular FormulaC17H14OS2
Molecular Weight298.43 g/mol
Exact Mass298.05
IUPAC Name1-(1-benzothiophen-7-yl)-2-(2-methylphenyl)sulfanylethanone
SMILESCc1ccccc1SCC(=O)c1cccc2ccsc12
InChIInChI=1S/C17H14OS2/c1-12-5-2-3-8-16(12)20-11-15(18)14-7-4-6-13-9-10-19-17(13)14/h2-10H,11H2,1H3
InChIKeyKAJSCQJHKXVNSV-UHFFFAOYSA-N
XLogP5.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.43
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzothiophen-7-yl)-2-chloroethanone
CID 130948738
1-(1-benzothiophen-7-yl)-2-methylsulfonylethanone
CID 115791050
1-(1-benzothiophen-7-yl)-2-methylpropan-1-one
CID 81153250
1-(1-benzothiophen-7-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 105122134
5-amino-1-(1-benzothiophen-7-yl)-4-methylpentan-1-one
CID 116607538
3-(aminomethyl)-1-(1-benzothiophen-7-yl)pentan-1-one
CID 116596251
2-(2-methylphenyl)sulfanyl-1-(2-propoxyphenyl)ethanone
CID 104659325
1-(1-benzothiophen-7-yl)-2-(butan-2-ylamino)ethanone
CID 116556159
1-(1-benzothiophen-7-yl)-2-(propylamino)ethanone
CID 116562808
methyl 2-(2-methylphenyl)sulfanylacetate
CID 21235696
1-(4-chlorophenyl)-2-(2-methylphenyl)sulfanylethanone
CID 51889916
ethane;7-methyl-1-benzothiophene
CID 143012583

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-7-yl)-2-(2-methylphenyl)sulfanylethanone?
The IUPAC name of 1-(1-benzothiophen-7-yl)-2-(2-methylphenyl)sulfanylethanone (CID 81153663) is 1-(1-benzothiophen-7-yl)-2-(2-methylphenyl)sulfanylethanone.
What is the SMILES notation for 1-(1-benzothiophen-7-yl)-2-(2-methylphenyl)sulfanylethanone?
The canonical SMILES for 1-(1-benzothiophen-7-yl)-2-(2-methylphenyl)sulfanylethanone is Cc1ccccc1SCC(=O)c1cccc2ccsc12.
What is the InChIKey of 1-(1-benzothiophen-7-yl)-2-(2-methylphenyl)sulfanylethanone?
The InChIKey is KAJSCQJHKXVNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14OS2/c1-12-5-2-3-8-16(12)20-11-15(18)14-7-4-6-13-9-10-19-17(13)14/h2-10H,11H2,1H3.
What are the key properties of 1-(1-benzothiophen-7-yl)-2-(2-methylphenyl)sulfanylethanone?
1-(1-benzothiophen-7-yl)-2-(2-methylphenyl)sulfanylethanone has a molecular weight of 298.43 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-7-yl)-2-(2-methylphenyl)sulfanylethanone is sourced from PubChem (CID 81153663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).