1-(3-bromofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone

C10H13BrO2S — CID 65138462

IUPAC1-(3-bromofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone
SMILESCC(C)CSCC(=O)c1occc1Br
InChIInChI=1S/C10H13BrO2S/c1-7(2)5-14-6-9(12)10-8(11)3-4-13-10/h3-4,7H,5-6H2,1-2H3
InChIKeyAUYAJGHHLBKVHQ-UHFFFAOYSA-N
MW277.18 g/mol
LogP3.61
Rot. Bonds5

About 1-(3-bromofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone

1-(3-bromofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone (PubChem CID 65138462) has the molecular formula C10H13BrO2S and a molecular weight of 277.18 g/mol. Its IUPAC name is 1-(3-bromofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3-bromofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone
PubChem CID65138462
Molecular FormulaC10H13BrO2S
Molecular Weight277.18 g/mol
Exact Mass275.98
IUPAC Name1-(3-bromofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone
SMILESCC(C)CSCC(=O)c1occc1Br
InChIInChI=1S/C10H13BrO2S/c1-7(2)5-14-6-9(12)10-8(11)3-4-13-10/h3-4,7H,5-6H2,1-2H3
InChIKeyAUYAJGHHLBKVHQ-UHFFFAOYSA-N
XLogP3.61
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.18
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone?
The IUPAC name of 1-(3-bromofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone (CID 65138462) is 1-(3-bromofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone.
What is the SMILES notation for 1-(3-bromofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone?
The canonical SMILES for 1-(3-bromofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone is CC(C)CSCC(=O)c1occc1Br.
What is the InChIKey of 1-(3-bromofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone?
The InChIKey is AUYAJGHHLBKVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2S/c1-7(2)5-14-6-9(12)10-8(11)3-4-13-10/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 1-(3-bromofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone?
1-(3-bromofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone has a molecular weight of 277.18 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone is sourced from PubChem (CID 65138462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).