2-(4-bromothiophen-3-yl)oxane-3-carbonitrile

C10H10BrNOS — CID 130525050

IUPAC2-(4-bromothiophen-3-yl)oxane-3-carbonitrile
SMILESN#CC1CCCOC1c1cscc1Br
InChIInChI=1S/C10H10BrNOS/c11-9-6-14-5-8(9)10-7(4-12)2-1-3-13-10/h5-7,10H,1-3H2
InChIKeyDZKZAVAGDCLRCC-UHFFFAOYSA-N
MW272.17 g/mol
LogP3.50
Rot. Bonds1

About 2-(4-bromothiophen-3-yl)oxane-3-carbonitrile

2-(4-bromothiophen-3-yl)oxane-3-carbonitrile (PubChem CID 130525050) has the molecular formula C10H10BrNOS and a molecular weight of 272.17 g/mol. Its IUPAC name is 2-(4-bromothiophen-3-yl)oxane-3-carbonitrile.

Molecular Properties

Compound Name2-(4-bromothiophen-3-yl)oxane-3-carbonitrile
PubChem CID130525050
Molecular FormulaC10H10BrNOS
Molecular Weight272.17 g/mol
Exact Mass270.97
IUPAC Name2-(4-bromothiophen-3-yl)oxane-3-carbonitrile
SMILESN#CC1CCCOC1c1cscc1Br
InChIInChI=1S/C10H10BrNOS/c11-9-6-14-5-8(9)10-7(4-12)2-1-3-13-10/h5-7,10H,1-3H2
InChIKeyDZKZAVAGDCLRCC-UHFFFAOYSA-N
XLogP3.50
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-3-yl)oxane-3-carbonitrile?
The IUPAC name of 2-(4-bromothiophen-3-yl)oxane-3-carbonitrile (CID 130525050) is 2-(4-bromothiophen-3-yl)oxane-3-carbonitrile.
What is the SMILES notation for 2-(4-bromothiophen-3-yl)oxane-3-carbonitrile?
The canonical SMILES for 2-(4-bromothiophen-3-yl)oxane-3-carbonitrile is N#CC1CCCOC1c1cscc1Br.
What is the InChIKey of 2-(4-bromothiophen-3-yl)oxane-3-carbonitrile?
The InChIKey is DZKZAVAGDCLRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNOS/c11-9-6-14-5-8(9)10-7(4-12)2-1-3-13-10/h5-7,10H,1-3H2.
What are the key properties of 2-(4-bromothiophen-3-yl)oxane-3-carbonitrile?
2-(4-bromothiophen-3-yl)oxane-3-carbonitrile has a molecular weight of 272.17 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-3-yl)oxane-3-carbonitrile is sourced from PubChem (CID 130525050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).