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

C14H15BrO3S — CID 90910018

IUPACpropyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate
SMILESCCCOC(=O)Cc1oc2ccc(Br)cc2c1SC
InChIInChI=1S/C14H15BrO3S/c1-3-6-17-13(16)8-12-14(19-2)10-7-9(15)4-5-11(10)18-12/h4-5,7H,3,6,8H2,1-2H3
InChIKeyUVNKWMRMLGRTGX-UHFFFAOYSA-N
MW343.24 g/mol
LogP4.41
Rot. Bonds5

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

propyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate (PubChem CID 90910018) has the molecular formula C14H15BrO3S and a molecular weight of 343.24 g/mol. Its IUPAC name is propyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate.

Molecular Properties

Compound Namepropyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate
PubChem CID90910018
Molecular FormulaC14H15BrO3S
Molecular Weight343.24 g/mol
Exact Mass341.99
IUPAC Namepropyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate
SMILESCCCOC(=O)Cc1oc2ccc(Br)cc2c1SC
InChIInChI=1S/C14H15BrO3S/c1-3-6-17-13(16)8-12-14(19-2)10-7-9(15)4-5-11(10)18-12/h4-5,7H,3,6,8H2,1-2H3
InChIKeyUVNKWMRMLGRTGX-UHFFFAOYSA-N
XLogP4.41
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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 propyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate?
The IUPAC name of propyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate (CID 90910018) is propyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate.
What is the SMILES notation for propyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate?
The canonical SMILES for propyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate is CCCOC(=O)Cc1oc2ccc(Br)cc2c1SC.
What is the InChIKey of propyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate?
The InChIKey is UVNKWMRMLGRTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO3S/c1-3-6-17-13(16)8-12-14(19-2)10-7-9(15)4-5-11(10)18-12/h4-5,7H,3,6,8H2,1-2H3.
What are the key properties of propyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate?
propyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate has a molecular weight of 343.24 g/mol, XLogP of 4.41, 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-methylsulfanyl-1-benzofuran-2-yl)acetate is sourced from PubChem (CID 90910018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).