4-bromo-3-[(4-bromo-2-butoxy-5-oxo-2H-furan-3-yl)sulfanyl]-2-butoxy-2H-furan-5-one

C16H20Br2O6S — CID 166453794

IUPAC4-bromo-3-[(4-bromo-2-butoxy-5-oxo-2H-furan-3-yl)sulfanyl]-2-butoxy-2H-furan-5-one
SMILESCCCCOC1OC(=O)C(Br)=C1SC1=C(Br)C(=O)OC1OCCCC
InChIInChI=1S/C16H20Br2O6S/c1-3-5-7-21-15-11(9(17)13(19)23-15)25-12-10(18)14(20)24-16(12)22-8-6-4-2/h15-16H,3-8H2,1-2H3
InChIKeyRNVIUKQXEQKVPD-UHFFFAOYSA-N
MW500.21 g/mol
LogP4.33
Rot. Bonds10

About 4-bromo-3-[(4-bromo-2-butoxy-5-oxo-2H-furan-3-yl)sulfanyl]-2-butoxy-2H-furan-5-one

4-bromo-3-[(4-bromo-2-butoxy-5-oxo-2H-furan-3-yl)sulfanyl]-2-butoxy-2H-furan-5-one (PubChem CID 166453794) has the molecular formula C16H20Br2O6S and a molecular weight of 500.21 g/mol. Its IUPAC name is 4-bromo-3-[(4-bromo-2-butoxy-5-oxo-2H-furan-3-yl)sulfanyl]-2-butoxy-2H-furan-5-one.

Molecular Properties

Compound Name4-bromo-3-[(4-bromo-2-butoxy-5-oxo-2H-furan-3-yl)sulfanyl]-2-butoxy-2H-furan-5-one
PubChem CID166453794
Molecular FormulaC16H20Br2O6S
Molecular Weight500.21 g/mol
Exact Mass497.93
IUPAC Name4-bromo-3-[(4-bromo-2-butoxy-5-oxo-2H-furan-3-yl)sulfanyl]-2-butoxy-2H-furan-5-one
SMILESCCCCOC1OC(=O)C(Br)=C1SC1=C(Br)C(=O)OC1OCCCC
InChIInChI=1S/C16H20Br2O6S/c1-3-5-7-21-15-11(9(17)13(19)23-15)25-12-10(18)14(20)24-16(12)22-8-6-4-2/h15-16H,3-8H2,1-2H3
InChIKeyRNVIUKQXEQKVPD-UHFFFAOYSA-N
XLogP4.33
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.21
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(4-bromo-2-butoxy-5-oxo-2H-furan-3-yl)sulfanyl]-2-butoxy-2H-furan-5-one?
The IUPAC name of 4-bromo-3-[(4-bromo-2-butoxy-5-oxo-2H-furan-3-yl)sulfanyl]-2-butoxy-2H-furan-5-one (CID 166453794) is 4-bromo-3-[(4-bromo-2-butoxy-5-oxo-2H-furan-3-yl)sulfanyl]-2-butoxy-2H-furan-5-one.
What is the SMILES notation for 4-bromo-3-[(4-bromo-2-butoxy-5-oxo-2H-furan-3-yl)sulfanyl]-2-butoxy-2H-furan-5-one?
The canonical SMILES for 4-bromo-3-[(4-bromo-2-butoxy-5-oxo-2H-furan-3-yl)sulfanyl]-2-butoxy-2H-furan-5-one is CCCCOC1OC(=O)C(Br)=C1SC1=C(Br)C(=O)OC1OCCCC.
What is the InChIKey of 4-bromo-3-[(4-bromo-2-butoxy-5-oxo-2H-furan-3-yl)sulfanyl]-2-butoxy-2H-furan-5-one?
The InChIKey is RNVIUKQXEQKVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Br2O6S/c1-3-5-7-21-15-11(9(17)13(19)23-15)25-12-10(18)14(20)24-16(12)22-8-6-4-2/h15-16H,3-8H2,1-2H3.
What are the key properties of 4-bromo-3-[(4-bromo-2-butoxy-5-oxo-2H-furan-3-yl)sulfanyl]-2-butoxy-2H-furan-5-one?
4-bromo-3-[(4-bromo-2-butoxy-5-oxo-2H-furan-3-yl)sulfanyl]-2-butoxy-2H-furan-5-one has a molecular weight of 500.21 g/mol, XLogP of 4.33, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(4-bromo-2-butoxy-5-oxo-2H-furan-3-yl)sulfanyl]-2-butoxy-2H-furan-5-one is sourced from PubChem (CID 166453794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).