methyl 3-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoate

C10H13BrO3S — CID 66115780

IUPACmethyl 3-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSCc1ccc(Br)o1
InChIInChI=1S/C10H13BrO3S/c1-7(10(12)13-2)5-15-6-8-3-4-9(11)14-8/h3-4,7H,5-6H2,1-2H3
InChIKeyVONVOFGNULPGLH-UHFFFAOYSA-N
MW293.18 g/mol
LogP3.08
Rot. Bonds5

About methyl 3-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoate

methyl 3-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoate (PubChem CID 66115780) has the molecular formula C10H13BrO3S and a molecular weight of 293.18 g/mol. Its IUPAC name is methyl 3-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoate
PubChem CID66115780
Molecular FormulaC10H13BrO3S
Molecular Weight293.18 g/mol
Exact Mass291.98
IUPAC Namemethyl 3-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSCc1ccc(Br)o1
InChIInChI=1S/C10H13BrO3S/c1-7(10(12)13-2)5-15-6-8-3-4-9(11)14-8/h3-4,7H,5-6H2,1-2H3
InChIKeyVONVOFGNULPGLH-UHFFFAOYSA-N
XLogP3.08
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.18
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoate (CID 66115780) is methyl 3-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoate is COC(=O)C(C)CSCc1ccc(Br)o1.
What is the InChIKey of methyl 3-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoate?
The InChIKey is VONVOFGNULPGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO3S/c1-7(10(12)13-2)5-15-6-8-3-4-9(11)14-8/h3-4,7H,5-6H2,1-2H3.
What are the key properties of methyl 3-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoate?
methyl 3-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoate has a molecular weight of 293.18 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromofuran-2-yl)methylsulfanyl]-2-methylpropanoate is sourced from PubChem (CID 66115780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).