2-(3-bromothiophen-2-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone

C12H15BrOS3 — CID 103344700

IUPAC2-(3-bromothiophen-2-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone
SMILESCC1SCC(C(=O)Cc2sccc2Br)SC1C
InChIInChI=1S/C12H15BrOS3/c1-7-8(2)17-12(6-16-7)10(14)5-11-9(13)3-4-15-11/h3-4,7-8,12H,5-6H2,1-2H3
InChIKeyRSRPISDNLZVTFF-UHFFFAOYSA-N
MW351.36 g/mol
LogP4.25
Rot. Bonds3

About 2-(3-bromothiophen-2-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone

2-(3-bromothiophen-2-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone (PubChem CID 103344700) has the molecular formula C12H15BrOS3 and a molecular weight of 351.36 g/mol. Its IUPAC name is 2-(3-bromothiophen-2-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromothiophen-2-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone
PubChem CID103344700
Molecular FormulaC12H15BrOS3
Molecular Weight351.36 g/mol
Exact Mass349.95
IUPAC Name2-(3-bromothiophen-2-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone
SMILESCC1SCC(C(=O)Cc2sccc2Br)SC1C
InChIInChI=1S/C12H15BrOS3/c1-7-8(2)17-12(6-16-7)10(14)5-11-9(13)3-4-15-11/h3-4,7-8,12H,5-6H2,1-2H3
InChIKeyRSRPISDNLZVTFF-UHFFFAOYSA-N
XLogP4.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromo-2,6-difluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone
CID 106266299
2-(2,3-dihydro-1H-inden-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone
CID 103344954
2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone
CID 103344884
1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-bromothiophen-2-yl)ethanone
CID 116576070
1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 103344866
1-(3-bromothiophen-2-yl)-3,3-dimethylbutan-2-one
CID 62620042
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3-bromothiophen-2-yl)ethanone
CID 116549316
2-(3-bromothiophen-2-yl)-1-(1,1-dioxothian-2-yl)ethanone
CID 114969845
1-(azetidin-3-yl)-3-(3-bromothiophen-2-yl)propan-2-one
CID 116582373
2-(3-bromothiophen-2-yl)-1-(4-propylmorpholin-2-yl)ethanone
CID 79668781
2-(3-bromothiophen-2-yl)-1-(cyclohexen-1-yl)ethanone
CID 103449846
2-(3-bromothiophen-2-yl)-1-(2,3-dimethylphenyl)ethanone
CID 114969742

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromothiophen-2-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone?
The IUPAC name of 2-(3-bromothiophen-2-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone (CID 103344700) is 2-(3-bromothiophen-2-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone.
What is the SMILES notation for 2-(3-bromothiophen-2-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone?
The canonical SMILES for 2-(3-bromothiophen-2-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone is CC1SCC(C(=O)Cc2sccc2Br)SC1C.
What is the InChIKey of 2-(3-bromothiophen-2-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone?
The InChIKey is RSRPISDNLZVTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrOS3/c1-7-8(2)17-12(6-16-7)10(14)5-11-9(13)3-4-15-11/h3-4,7-8,12H,5-6H2,1-2H3.
What are the key properties of 2-(3-bromothiophen-2-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone?
2-(3-bromothiophen-2-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone has a molecular weight of 351.36 g/mol, XLogP of 4.25, 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-(5,6-dimethyl-1,4-dithian-2-yl)ethanone is sourced from PubChem (CID 103344700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).