2-bromo-6-(2-methylfuran-3-yl)sulfanylbenzonitrile

C12H8BrNOS — CID 107780116

IUPAC2-bromo-6-(2-methylfuran-3-yl)sulfanylbenzonitrile
SMILESCc1occc1Sc1cccc(Br)c1C#N
InChIInChI=1S/C12H8BrNOS/c1-8-11(5-6-15-8)16-12-4-2-3-10(13)9(12)7-14/h2-6H,1H3
InChIKeyQWUCAZWGQLBMSC-UHFFFAOYSA-N
MW294.17 g/mol
LogP4.37
Rot. Bonds2

About 2-bromo-6-(2-methylfuran-3-yl)sulfanylbenzonitrile

2-bromo-6-(2-methylfuran-3-yl)sulfanylbenzonitrile (PubChem CID 107780116) has the molecular formula C12H8BrNOS and a molecular weight of 294.17 g/mol. Its IUPAC name is 2-bromo-6-(2-methylfuran-3-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Name2-bromo-6-(2-methylfuran-3-yl)sulfanylbenzonitrile
PubChem CID107780116
Molecular FormulaC12H8BrNOS
Molecular Weight294.17 g/mol
Exact Mass292.95
IUPAC Name2-bromo-6-(2-methylfuran-3-yl)sulfanylbenzonitrile
SMILESCc1occc1Sc1cccc(Br)c1C#N
InChIInChI=1S/C12H8BrNOS/c1-8-11(5-6-15-8)16-12-4-2-3-10(13)9(12)7-14/h2-6H,1H3
InChIKeyQWUCAZWGQLBMSC-UHFFFAOYSA-N
XLogP4.37
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.17
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2-methylfuran-3-yl)sulfanylbenzonitrile?
The IUPAC name of 2-bromo-6-(2-methylfuran-3-yl)sulfanylbenzonitrile (CID 107780116) is 2-bromo-6-(2-methylfuran-3-yl)sulfanylbenzonitrile.
What is the SMILES notation for 2-bromo-6-(2-methylfuran-3-yl)sulfanylbenzonitrile?
The canonical SMILES for 2-bromo-6-(2-methylfuran-3-yl)sulfanylbenzonitrile is Cc1occc1Sc1cccc(Br)c1C#N.
What is the InChIKey of 2-bromo-6-(2-methylfuran-3-yl)sulfanylbenzonitrile?
The InChIKey is QWUCAZWGQLBMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNOS/c1-8-11(5-6-15-8)16-12-4-2-3-10(13)9(12)7-14/h2-6H,1H3.
What are the key properties of 2-bromo-6-(2-methylfuran-3-yl)sulfanylbenzonitrile?
2-bromo-6-(2-methylfuran-3-yl)sulfanylbenzonitrile has a molecular weight of 294.17 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(2-methylfuran-3-yl)sulfanylbenzonitrile is sourced from PubChem (CID 107780116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).