1-(4-bromothiophen-3-yl)-2-ethylsulfanylethanone

C8H9BrOS2 — CID 79595837

IUPAC1-(4-bromothiophen-3-yl)-2-ethylsulfanylethanone
SMILESCCSCC(=O)c1cscc1Br
InChIInChI=1S/C8H9BrOS2/c1-2-11-5-8(10)6-3-12-4-7(6)9/h3-4H,2,5H2,1H3
InChIKeyFGZQQWDWAGAERV-UHFFFAOYSA-N
MW265.20 g/mol
LogP3.45
Rot. Bonds4

About 1-(4-bromothiophen-3-yl)-2-ethylsulfanylethanone

1-(4-bromothiophen-3-yl)-2-ethylsulfanylethanone (PubChem CID 79595837) has the molecular formula C8H9BrOS2 and a molecular weight of 265.20 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-2-ethylsulfanylethanone.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-2-ethylsulfanylethanone
PubChem CID79595837
Molecular FormulaC8H9BrOS2
Molecular Weight265.20 g/mol
Exact Mass263.93
IUPAC Name1-(4-bromothiophen-3-yl)-2-ethylsulfanylethanone
SMILESCCSCC(=O)c1cscc1Br
InChIInChI=1S/C8H9BrOS2/c1-2-11-5-8(10)6-3-12-4-7(6)9/h3-4H,2,5H2,1H3
InChIKeyFGZQQWDWAGAERV-UHFFFAOYSA-N
XLogP3.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.20
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-3-yl)-2-ethylsulfanylethanone?
The IUPAC name of 1-(4-bromothiophen-3-yl)-2-ethylsulfanylethanone (CID 79595837) is 1-(4-bromothiophen-3-yl)-2-ethylsulfanylethanone.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-2-ethylsulfanylethanone?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-2-ethylsulfanylethanone is CCSCC(=O)c1cscc1Br.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-2-ethylsulfanylethanone?
The InChIKey is FGZQQWDWAGAERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrOS2/c1-2-11-5-8(10)6-3-12-4-7(6)9/h3-4H,2,5H2,1H3.
What are the key properties of 1-(4-bromothiophen-3-yl)-2-ethylsulfanylethanone?
1-(4-bromothiophen-3-yl)-2-ethylsulfanylethanone has a molecular weight of 265.20 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-3-yl)-2-ethylsulfanylethanone is sourced from PubChem (CID 79595837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).