1-(4-bromothiophen-3-yl)-2-butan-2-ylsulfanylethanone

C10H13BrOS2 — CID 79596052

IUPAC1-(4-bromothiophen-3-yl)-2-butan-2-ylsulfanylethanone
SMILESCCC(C)SCC(=O)c1cscc1Br
InChIInChI=1S/C10H13BrOS2/c1-3-7(2)14-6-10(12)8-4-13-5-9(8)11/h4-5,7H,3,6H2,1-2H3
InChIKeyYELVVTNQQYTWDU-UHFFFAOYSA-N
MW293.25 g/mol
LogP4.22
Rot. Bonds5

About 1-(4-bromothiophen-3-yl)-2-butan-2-ylsulfanylethanone

1-(4-bromothiophen-3-yl)-2-butan-2-ylsulfanylethanone (PubChem CID 79596052) has the molecular formula C10H13BrOS2 and a molecular weight of 293.25 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-2-butan-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-2-butan-2-ylsulfanylethanone
PubChem CID79596052
Molecular FormulaC10H13BrOS2
Molecular Weight293.25 g/mol
Exact Mass291.96
IUPAC Name1-(4-bromothiophen-3-yl)-2-butan-2-ylsulfanylethanone
SMILESCCC(C)SCC(=O)c1cscc1Br
InChIInChI=1S/C10H13BrOS2/c1-3-7(2)14-6-10(12)8-4-13-5-9(8)11/h4-5,7H,3,6H2,1-2H3
InChIKeyYELVVTNQQYTWDU-UHFFFAOYSA-N
XLogP4.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-Bromothiophen-3-yl)ethan-1-one
CID 12079025
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CID 15561616
1-(4-Bromothiophen-3-yl)-2-fluoroethanone
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1-(4-Methyl-2-methylsulfanyl-thiophen-3-yl)-ethanone
CID 2819796
(4-Bromothiophen-3-yl)-cyclopropylmethanone
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1-(4-Bromothiophen-3-yl)-2,2,2-trifluoroethanone
CID 79595067
1-(4-Bromothiophen-3-yl)-3,3,3-trifluoropropan-1-one
CID 79596487
1-(4-Bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one
CID 79954067
1-(4-Bromothiophen-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103311518
1-(4-Bromothiophen-3-yl)-2,2,3,3-tetrafluoropropan-1-one
CID 108052925
1-(4-Bromothiophen-3-yl)-2,2,3,3,3-pentafluoropropan-1-one
CID 108095957

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-3-yl)-2-butan-2-ylsulfanylethanone?
The IUPAC name of 1-(4-bromothiophen-3-yl)-2-butan-2-ylsulfanylethanone (CID 79596052) is 1-(4-bromothiophen-3-yl)-2-butan-2-ylsulfanylethanone.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-2-butan-2-ylsulfanylethanone?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-2-butan-2-ylsulfanylethanone is CCC(C)SCC(=O)c1cscc1Br.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-2-butan-2-ylsulfanylethanone?
The InChIKey is YELVVTNQQYTWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrOS2/c1-3-7(2)14-6-10(12)8-4-13-5-9(8)11/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 1-(4-bromothiophen-3-yl)-2-butan-2-ylsulfanylethanone?
1-(4-bromothiophen-3-yl)-2-butan-2-ylsulfanylethanone has a molecular weight of 293.25 g/mol, XLogP of 4.22, 5 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-butan-2-ylsulfanylethanone is sourced from PubChem (CID 79596052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).