propyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate

C14H15BrO4S — CID 91062751

IUPACpropyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate
SMILESCCCOC(=O)Cc1oc2ccc(Br)cc2c1S(C)=O
InChIInChI=1S/C14H15BrO4S/c1-3-6-18-13(16)8-12-14(20(2)17)10-7-9(15)4-5-11(10)19-12/h4-5,7H,3,6,8H2,1-2H3
InChIKeyAKTKTDCMKBIODC-UHFFFAOYSA-N
MW359.24 g/mol
LogP3.43
Rot. Bonds5

About propyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate

propyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate (PubChem CID 91062751) has the molecular formula C14H15BrO4S and a molecular weight of 359.24 g/mol. Its IUPAC name is propyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate.

Molecular Properties

Compound Namepropyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate
PubChem CID91062751
Molecular FormulaC14H15BrO4S
Molecular Weight359.24 g/mol
Exact Mass357.99
IUPAC Namepropyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate
SMILESCCCOC(=O)Cc1oc2ccc(Br)cc2c1S(C)=O
InChIInChI=1S/C14H15BrO4S/c1-3-6-18-13(16)8-12-14(20(2)17)10-7-9(15)4-5-11(10)19-12/h4-5,7H,3,6,8H2,1-2H3
InChIKeyAKTKTDCMKBIODC-UHFFFAOYSA-N
XLogP3.43
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate?
The IUPAC name of propyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate (CID 91062751) is propyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate.
What is the SMILES notation for propyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate?
The canonical SMILES for propyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate is CCCOC(=O)Cc1oc2ccc(Br)cc2c1S(C)=O.
What is the InChIKey of propyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate?
The InChIKey is AKTKTDCMKBIODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO4S/c1-3-6-18-13(16)8-12-14(20(2)17)10-7-9(15)4-5-11(10)19-12/h4-5,7H,3,6,8H2,1-2H3.
What are the key properties of propyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate?
propyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate has a molecular weight of 359.24 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate is sourced from PubChem (CID 91062751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).