1-(2,5-dibromothiophen-3-yl)-2-(2-methylpropylsulfonyl)ethanone

C10H12Br2O3S2 — CID 64641624

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(2-methylpropylsulfonyl)ethanone
SMILESCC(C)CS(=O)(=O)CC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C10H12Br2O3S2/c1-6(2)4-17(14,15)5-8(13)7-3-9(11)16-10(7)12/h3,6H,4-5H2,1-2H3
InChIKeyMQVDDBCUAHFRAU-UHFFFAOYSA-N
MW404.15 g/mol
LogP3.53
Rot. Bonds5

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

1-(2,5-dibromothiophen-3-yl)-2-(2-methylpropylsulfonyl)ethanone (PubChem CID 64641624) has the molecular formula C10H12Br2O3S2 and a molecular weight of 404.15 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(2-methylpropylsulfonyl)ethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(2-methylpropylsulfonyl)ethanone
PubChem CID64641624
Molecular FormulaC10H12Br2O3S2
Molecular Weight404.15 g/mol
Exact Mass401.86
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(2-methylpropylsulfonyl)ethanone
SMILESCC(C)CS(=O)(=O)CC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C10H12Br2O3S2/c1-6(2)4-17(14,15)5-8(13)7-3-9(11)16-10(7)12/h3,6H,4-5H2,1-2H3
InChIKeyMQVDDBCUAHFRAU-UHFFFAOYSA-N
XLogP3.53
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.15
LogP ≤ 53.53
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-(2-methylpropylsulfonyl)ethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(2-methylpropylsulfonyl)ethanone (CID 64641624) is 1-(2,5-dibromothiophen-3-yl)-2-(2-methylpropylsulfonyl)ethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(2-methylpropylsulfonyl)ethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(2-methylpropylsulfonyl)ethanone is CC(C)CS(=O)(=O)CC(=O)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(2-methylpropylsulfonyl)ethanone?
The InChIKey is MQVDDBCUAHFRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Br2O3S2/c1-6(2)4-17(14,15)5-8(13)7-3-9(11)16-10(7)12/h3,6H,4-5H2,1-2H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(2-methylpropylsulfonyl)ethanone?
1-(2,5-dibromothiophen-3-yl)-2-(2-methylpropylsulfonyl)ethanone has a molecular weight of 404.15 g/mol, XLogP of 3.53, 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-(2-methylpropylsulfonyl)ethanone is sourced from PubChem (CID 64641624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).