2-(3-bromothiophen-2-yl)-1-(1,1-dioxothian-2-yl)ethanone

C11H13BrO3S2 — CID 114969845

IUPAC2-(3-bromothiophen-2-yl)-1-(1,1-dioxothian-2-yl)ethanone
SMILESO=C(Cc1sccc1Br)C1CCCCS1(=O)=O
InChIInChI=1S/C11H13BrO3S2/c12-8-4-5-16-10(8)7-9(13)11-3-1-2-6-17(11,14)15/h4-5,11H,1-3,6-7H2
InChIKeyIUZUXHNAEPMGHW-UHFFFAOYSA-N
MW337.26 g/mol
LogP2.59
Rot. Bonds3

About 2-(3-bromothiophen-2-yl)-1-(1,1-dioxothian-2-yl)ethanone

2-(3-bromothiophen-2-yl)-1-(1,1-dioxothian-2-yl)ethanone (PubChem CID 114969845) has the molecular formula C11H13BrO3S2 and a molecular weight of 337.26 g/mol. Its IUPAC name is 2-(3-bromothiophen-2-yl)-1-(1,1-dioxothian-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromothiophen-2-yl)-1-(1,1-dioxothian-2-yl)ethanone
PubChem CID114969845
Molecular FormulaC11H13BrO3S2
Molecular Weight337.26 g/mol
Exact Mass335.95
IUPAC Name2-(3-bromothiophen-2-yl)-1-(1,1-dioxothian-2-yl)ethanone
SMILESO=C(Cc1sccc1Br)C1CCCCS1(=O)=O
InChIInChI=1S/C11H13BrO3S2/c12-8-4-5-16-10(8)7-9(13)11-3-1-2-6-17(11,14)15/h4-5,11H,1-3,6-7H2
InChIKeyIUZUXHNAEPMGHW-UHFFFAOYSA-N
XLogP2.59
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromo-2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone
CID 106267858
2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanone
CID 104520090
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3-bromothiophen-2-yl)ethanone
CID 116549316
2-(2,5-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone
CID 114964091
1-(2-bromothiophen-3-yl)-2-(3-bromothiophen-2-yl)ethanone
CID 164654006
1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-bromothiophen-2-yl)ethanone
CID 116576070
1-(1,1-dioxothian-2-yl)-3-thiophen-3-ylpropan-1-one
CID 114972231
2-(3-bromothiophen-2-yl)-1-(1-hydroxycyclohexyl)ethanone
CID 103449535
N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiane-2-carboxamide
CID 104521002
2-cyclopentyl-1-(1,1-dioxothian-2-yl)ethanone
CID 114969368
2-(3-bromothiophen-2-yl)-1-(1-piperidin-4-ylpyrrolidin-2-yl)ethanone
CID 116559759
2-(3-bromothiophen-2-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone
CID 103344700

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromothiophen-2-yl)-1-(1,1-dioxothian-2-yl)ethanone?
The IUPAC name of 2-(3-bromothiophen-2-yl)-1-(1,1-dioxothian-2-yl)ethanone (CID 114969845) is 2-(3-bromothiophen-2-yl)-1-(1,1-dioxothian-2-yl)ethanone.
What is the SMILES notation for 2-(3-bromothiophen-2-yl)-1-(1,1-dioxothian-2-yl)ethanone?
The canonical SMILES for 2-(3-bromothiophen-2-yl)-1-(1,1-dioxothian-2-yl)ethanone is O=C(Cc1sccc1Br)C1CCCCS1(=O)=O.
What is the InChIKey of 2-(3-bromothiophen-2-yl)-1-(1,1-dioxothian-2-yl)ethanone?
The InChIKey is IUZUXHNAEPMGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3S2/c12-8-4-5-16-10(8)7-9(13)11-3-1-2-6-17(11,14)15/h4-5,11H,1-3,6-7H2.
What are the key properties of 2-(3-bromothiophen-2-yl)-1-(1,1-dioxothian-2-yl)ethanone?
2-(3-bromothiophen-2-yl)-1-(1,1-dioxothian-2-yl)ethanone has a molecular weight of 337.26 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromothiophen-2-yl)-1-(1,1-dioxothian-2-yl)ethanone is sourced from PubChem (CID 114969845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).