1-(2,5-dibromothiophen-3-yl)-2-(furan-2-ylmethylsulfanyl)ethanone

C11H8Br2O2S2 — CID 43220024

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(furan-2-ylmethylsulfanyl)ethanone
SMILESO=C(CSCc1ccco1)c1cc(Br)sc1Br
InChIInChI=1S/C11H8Br2O2S2/c12-10-4-8(11(13)17-10)9(14)6-16-5-7-2-1-3-15-7/h1-4H,5-6H2
InChIKeyOTDUBAXBNWRMDW-UHFFFAOYSA-N
MW396.13 g/mol
LogP4.98
Rot. Bonds5

About 1-(2,5-dibromothiophen-3-yl)-2-(furan-2-ylmethylsulfanyl)ethanone

1-(2,5-dibromothiophen-3-yl)-2-(furan-2-ylmethylsulfanyl)ethanone (PubChem CID 43220024) has the molecular formula C11H8Br2O2S2 and a molecular weight of 396.13 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(furan-2-ylmethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(furan-2-ylmethylsulfanyl)ethanone
PubChem CID43220024
Molecular FormulaC11H8Br2O2S2
Molecular Weight396.13 g/mol
Exact Mass393.83
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(furan-2-ylmethylsulfanyl)ethanone
SMILESO=C(CSCc1ccco1)c1cc(Br)sc1Br
InChIInChI=1S/C11H8Br2O2S2/c12-10-4-8(11(13)17-10)9(14)6-16-5-7-2-1-3-15-7/h1-4H,5-6H2
InChIKeyOTDUBAXBNWRMDW-UHFFFAOYSA-N
XLogP4.98
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.13
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(furan-2-ylmethylsulfanyl)ethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(furan-2-ylmethylsulfanyl)ethanone (CID 43220024) is 1-(2,5-dibromothiophen-3-yl)-2-(furan-2-ylmethylsulfanyl)ethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(furan-2-ylmethylsulfanyl)ethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(furan-2-ylmethylsulfanyl)ethanone is O=C(CSCc1ccco1)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(furan-2-ylmethylsulfanyl)ethanone?
The InChIKey is OTDUBAXBNWRMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br2O2S2/c12-10-4-8(11(13)17-10)9(14)6-16-5-7-2-1-3-15-7/h1-4H,5-6H2.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(furan-2-ylmethylsulfanyl)ethanone?
1-(2,5-dibromothiophen-3-yl)-2-(furan-2-ylmethylsulfanyl)ethanone has a molecular weight of 396.13 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-2-(furan-2-ylmethylsulfanyl)ethanone is sourced from PubChem (CID 43220024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).