2-(2-methylfuran-3-yl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone

C12H13NO2S — CID 86799287

IUPAC2-(2-methylfuran-3-yl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone
SMILESCc1occc1SCC(=O)c1cccn1C
InChIInChI=1S/C12H13NO2S/c1-9-12(5-7-15-9)16-8-11(14)10-4-3-6-13(10)2/h3-7H,8H2,1-2H3
InChIKeyMCMUTYMHGRJEGO-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.90
Rot. Bonds4

About 2-(2-methylfuran-3-yl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone

2-(2-methylfuran-3-yl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone (PubChem CID 86799287) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-(2-methylfuran-3-yl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-(2-methylfuran-3-yl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone
PubChem CID86799287
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name2-(2-methylfuran-3-yl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone
SMILESCc1occc1SCC(=O)c1cccn1C
InChIInChI=1S/C12H13NO2S/c1-9-12(5-7-15-9)16-8-11(14)10-4-3-6-13(10)2/h3-7H,8H2,1-2H3
InChIKeyMCMUTYMHGRJEGO-UHFFFAOYSA-N
XLogP2.90
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylfuran-3-yl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone?
The IUPAC name of 2-(2-methylfuran-3-yl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone (CID 86799287) is 2-(2-methylfuran-3-yl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone.
What is the SMILES notation for 2-(2-methylfuran-3-yl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone?
The canonical SMILES for 2-(2-methylfuran-3-yl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone is Cc1occc1SCC(=O)c1cccn1C.
What is the InChIKey of 2-(2-methylfuran-3-yl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone?
The InChIKey is MCMUTYMHGRJEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-9-12(5-7-15-9)16-8-11(14)10-4-3-6-13(10)2/h3-7H,8H2,1-2H3.
What are the key properties of 2-(2-methylfuran-3-yl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone?
2-(2-methylfuran-3-yl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone has a molecular weight of 235.31 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylfuran-3-yl)sulfanyl-1-(1-methylpyrrol-2-yl)ethanone is sourced from PubChem (CID 86799287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).