propan-2-yl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate

C14H15BrO3S — CID 91248024

IUPACpropan-2-yl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate
SMILESCSc1c(CC(=O)OC(C)C)oc2ccc(Br)cc12
InChIInChI=1S/C14H15BrO3S/c1-8(2)17-13(16)7-12-14(19-3)10-6-9(15)4-5-11(10)18-12/h4-6,8H,7H2,1-3H3
InChIKeyUFXSFKCVHUBQKX-UHFFFAOYSA-N
MW343.24 g/mol
LogP4.41
Rot. Bonds4

About propan-2-yl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate

propan-2-yl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate (PubChem CID 91248024) has the molecular formula C14H15BrO3S and a molecular weight of 343.24 g/mol. Its IUPAC name is propan-2-yl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate
PubChem CID91248024
Molecular FormulaC14H15BrO3S
Molecular Weight343.24 g/mol
Exact Mass341.99
IUPAC Namepropan-2-yl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate
SMILESCSc1c(CC(=O)OC(C)C)oc2ccc(Br)cc12
InChIInChI=1S/C14H15BrO3S/c1-8(2)17-13(16)7-12-14(19-3)10-6-9(15)4-5-11(10)18-12/h4-6,8H,7H2,1-3H3
InChIKeyUFXSFKCVHUBQKX-UHFFFAOYSA-N
XLogP4.41
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate?
The IUPAC name of propan-2-yl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate (CID 91248024) is propan-2-yl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate.
What is the SMILES notation for propan-2-yl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate?
The canonical SMILES for propan-2-yl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate is CSc1c(CC(=O)OC(C)C)oc2ccc(Br)cc12.
What is the InChIKey of propan-2-yl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate?
The InChIKey is UFXSFKCVHUBQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO3S/c1-8(2)17-13(16)7-12-14(19-3)10-6-9(15)4-5-11(10)18-12/h4-6,8H,7H2,1-3H3.
What are the key properties of propan-2-yl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate?
propan-2-yl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate has a molecular weight of 343.24 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate is sourced from PubChem (CID 91248024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).