1-(1-benzothiophen-7-yl)-2-methylsulfonylethanone

C11H10O3S2 — CID 115791050

IUPAC1-(1-benzothiophen-7-yl)-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)c1cccc2ccsc12
InChIInChI=1S/C11H10O3S2/c1-16(13,14)7-10(12)9-4-2-3-8-5-6-15-11(8)9/h2-6H,7H2,1H3
InChIKeyPNHIHSPVCCAAIU-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.13
Rot. Bonds3

About 1-(1-benzothiophen-7-yl)-2-methylsulfonylethanone

1-(1-benzothiophen-7-yl)-2-methylsulfonylethanone (PubChem CID 115791050) has the molecular formula C11H10O3S2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(1-benzothiophen-7-yl)-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-(1-benzothiophen-7-yl)-2-methylsulfonylethanone
PubChem CID115791050
Molecular FormulaC11H10O3S2
Molecular Weight254.33 g/mol
Exact Mass254.01
IUPAC Name1-(1-benzothiophen-7-yl)-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)c1cccc2ccsc12
InChIInChI=1S/C11H10O3S2/c1-16(13,14)7-10(12)9-4-2-3-8-5-6-15-11(8)9/h2-6H,7H2,1H3
InChIKeyPNHIHSPVCCAAIU-UHFFFAOYSA-N
XLogP2.13
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-7-yl)-2-methylsulfonylethanone?
The IUPAC name of 1-(1-benzothiophen-7-yl)-2-methylsulfonylethanone (CID 115791050) is 1-(1-benzothiophen-7-yl)-2-methylsulfonylethanone.
What is the SMILES notation for 1-(1-benzothiophen-7-yl)-2-methylsulfonylethanone?
The canonical SMILES for 1-(1-benzothiophen-7-yl)-2-methylsulfonylethanone is CS(=O)(=O)CC(=O)c1cccc2ccsc12.
What is the InChIKey of 1-(1-benzothiophen-7-yl)-2-methylsulfonylethanone?
The InChIKey is PNHIHSPVCCAAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3S2/c1-16(13,14)7-10(12)9-4-2-3-8-5-6-15-11(8)9/h2-6H,7H2,1H3.
What are the key properties of 1-(1-benzothiophen-7-yl)-2-methylsulfonylethanone?
1-(1-benzothiophen-7-yl)-2-methylsulfonylethanone has a molecular weight of 254.33 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-7-yl)-2-methylsulfonylethanone is sourced from PubChem (CID 115791050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).