1-(4-methoxy-1-benzofuran-2-yl)-2-methylsulfinylethanone

C12H12O4S — CID 53233010

IUPAC1-(4-methoxy-1-benzofuran-2-yl)-2-methylsulfinylethanone
SMILESCOc1cccc2oc(C(=O)CS(C)=O)cc12
InChIInChI=1S/C12H12O4S/c1-15-10-4-3-5-11-8(10)6-12(16-11)9(13)7-17(2)14/h3-6H,7H2,1-2H3
InChIKeyDMDCIAWTQBYABK-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.00
Rot. Bonds4

About 1-(4-methoxy-1-benzofuran-2-yl)-2-methylsulfinylethanone

1-(4-methoxy-1-benzofuran-2-yl)-2-methylsulfinylethanone (PubChem CID 53233010) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is 1-(4-methoxy-1-benzofuran-2-yl)-2-methylsulfinylethanone.

Molecular Properties

Compound Name1-(4-methoxy-1-benzofuran-2-yl)-2-methylsulfinylethanone
PubChem CID53233010
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name1-(4-methoxy-1-benzofuran-2-yl)-2-methylsulfinylethanone
SMILESCOc1cccc2oc(C(=O)CS(C)=O)cc12
InChIInChI=1S/C12H12O4S/c1-15-10-4-3-5-11-8(10)6-12(16-11)9(13)7-17(2)14/h3-6H,7H2,1-2H3
InChIKeyDMDCIAWTQBYABK-UHFFFAOYSA-N
XLogP2.00
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxy-1-benzofuran-2-yl)ethanone
CID 3042306
1,2-bis(5-methoxy-2-oxochromen-3-yl)ethane-1,2-dione
CID 87234772
2-N-ethyl-1-N',2-N'-bis(4-methoxy-1-benzofuran-2-carbonyl)ethanedihydrazide
CID 141034538
methyl 4-(3-hydroxypropoxy)-1-benzofuran-2-carboxylate
CID 142029288
1-amino-3-[(4-methoxy-1-benzofuran-2-yl)amino]urea
CID 22729241
4-(methoxymethoxy)-2-methylsulfinyl-1-benzofuran
CID 126729437
(4-chloro-1-benzofuran-2-yl)-(2-methoxy-5-methylphenyl)methanone
CID 114321301
3-chloro-5-methoxychromen-2-one
CID 165356903
1-[4-(3-hydroxypropoxy)-1-benzofuran-2-yl]ethanone
CID 142029220
4-propan-2-yloxy-1-benzofuran-2-carboxylic acid
CID 68711544
4-bromo-N-[2-(2-methoxyphenyl)ethyl]-1-benzofuran-2-carboxamide
CID 112529275
1-(7-methoxy-1-benzofuran-2-yl)propan-1-one
CID 65427049

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-1-benzofuran-2-yl)-2-methylsulfinylethanone?
The IUPAC name of 1-(4-methoxy-1-benzofuran-2-yl)-2-methylsulfinylethanone (CID 53233010) is 1-(4-methoxy-1-benzofuran-2-yl)-2-methylsulfinylethanone.
What is the SMILES notation for 1-(4-methoxy-1-benzofuran-2-yl)-2-methylsulfinylethanone?
The canonical SMILES for 1-(4-methoxy-1-benzofuran-2-yl)-2-methylsulfinylethanone is COc1cccc2oc(C(=O)CS(C)=O)cc12.
What is the InChIKey of 1-(4-methoxy-1-benzofuran-2-yl)-2-methylsulfinylethanone?
The InChIKey is DMDCIAWTQBYABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4S/c1-15-10-4-3-5-11-8(10)6-12(16-11)9(13)7-17(2)14/h3-6H,7H2,1-2H3.
What are the key properties of 1-(4-methoxy-1-benzofuran-2-yl)-2-methylsulfinylethanone?
1-(4-methoxy-1-benzofuran-2-yl)-2-methylsulfinylethanone has a molecular weight of 252.29 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-1-benzofuran-2-yl)-2-methylsulfinylethanone is sourced from PubChem (CID 53233010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).