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

C10H13BrO3S — CID 66113945

IUPACmethyl 3-[(5-bromofuran-2-yl)methylsulfanyl]butanoate
SMILESCOC(=O)CC(C)SCc1ccc(Br)o1
InChIInChI=1S/C10H13BrO3S/c1-7(5-10(12)13-2)15-6-8-3-4-9(11)14-8/h3-4,7H,5-6H2,1-2H3
InChIKeyIHTSPZSUGOFKGO-UHFFFAOYSA-N
MW293.18 g/mol
LogP3.23
Rot. Bonds5

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

methyl 3-[(5-bromofuran-2-yl)methylsulfanyl]butanoate (PubChem CID 66113945) 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]butanoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromofuran-2-yl)methylsulfanyl]butanoate
PubChem CID66113945
Molecular FormulaC10H13BrO3S
Molecular Weight293.18 g/mol
Exact Mass291.98
IUPAC Namemethyl 3-[(5-bromofuran-2-yl)methylsulfanyl]butanoate
SMILESCOC(=O)CC(C)SCc1ccc(Br)o1
InChIInChI=1S/C10H13BrO3S/c1-7(5-10(12)13-2)15-6-8-3-4-9(11)14-8/h3-4,7H,5-6H2,1-2H3
InChIKeyIHTSPZSUGOFKGO-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
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]butanoate?
The IUPAC name of methyl 3-[(5-bromofuran-2-yl)methylsulfanyl]butanoate (CID 66113945) is methyl 3-[(5-bromofuran-2-yl)methylsulfanyl]butanoate.
What is the SMILES notation for methyl 3-[(5-bromofuran-2-yl)methylsulfanyl]butanoate?
The canonical SMILES for methyl 3-[(5-bromofuran-2-yl)methylsulfanyl]butanoate is COC(=O)CC(C)SCc1ccc(Br)o1.
What is the InChIKey of methyl 3-[(5-bromofuran-2-yl)methylsulfanyl]butanoate?
The InChIKey is IHTSPZSUGOFKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO3S/c1-7(5-10(12)13-2)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]butanoate?
methyl 3-[(5-bromofuran-2-yl)methylsulfanyl]butanoate has a molecular weight of 293.18 g/mol, XLogP of 3.23, 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]butanoate is sourced from PubChem (CID 66113945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).