1-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methylsulfinylethanone

C13H14O4S2 — CID 45104331

IUPAC1-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methylsulfinylethanone
SMILESCOc1cc2cc(C(=O)CS(C)=O)sc2cc1OC
InChIInChI=1S/C13H14O4S2/c1-16-10-4-8-5-13(9(14)7-19(3)15)18-12(8)6-11(10)17-2/h4-6H,7H2,1-3H3
InChIKeyQOEQTXGYMDRABY-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.48
Rot. Bonds5

About 1-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methylsulfinylethanone

1-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methylsulfinylethanone (PubChem CID 45104331) has the molecular formula C13H14O4S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methylsulfinylethanone.

Molecular Properties

Compound Name1-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methylsulfinylethanone
PubChem CID45104331
Molecular FormulaC13H14O4S2
Molecular Weight298.39 g/mol
Exact Mass298.03
IUPAC Name1-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methylsulfinylethanone
SMILESCOc1cc2cc(C(=O)CS(C)=O)sc2cc1OC
InChIInChI=1S/C13H14O4S2/c1-16-10-4-8-5-13(9(14)7-19(3)15)18-12(8)6-11(10)17-2/h4-6H,7H2,1-3H3
InChIKeyQOEQTXGYMDRABY-UHFFFAOYSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methylsulfinylethanone?
The IUPAC name of 1-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methylsulfinylethanone (CID 45104331) is 1-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methylsulfinylethanone.
What is the SMILES notation for 1-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methylsulfinylethanone?
The canonical SMILES for 1-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methylsulfinylethanone is COc1cc2cc(C(=O)CS(C)=O)sc2cc1OC.
What is the InChIKey of 1-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methylsulfinylethanone?
The InChIKey is QOEQTXGYMDRABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S2/c1-16-10-4-8-5-13(9(14)7-19(3)15)18-12(8)6-11(10)17-2/h4-6H,7H2,1-3H3.
What are the key properties of 1-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methylsulfinylethanone?
1-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methylsulfinylethanone has a molecular weight of 298.39 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methylsulfinylethanone is sourced from PubChem (CID 45104331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).