5-(5-bromothiophen-2-yl)-2-propan-2-yloxybenzonitrile

C14H12BrNOS — CID 58367148

IUPAC5-(5-bromothiophen-2-yl)-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2ccc(Br)s2)cc1C#N
InChIInChI=1S/C14H12BrNOS/c1-9(2)17-12-4-3-10(7-11(12)8-16)13-5-6-14(15)18-13/h3-7,9H,1-2H3
InChIKeyMFARJOUZIHWIBP-UHFFFAOYSA-N
MW322.23 g/mol
LogP4.84
Rot. Bonds3

About 5-(5-bromothiophen-2-yl)-2-propan-2-yloxybenzonitrile

5-(5-bromothiophen-2-yl)-2-propan-2-yloxybenzonitrile (PubChem CID 58367148) has the molecular formula C14H12BrNOS and a molecular weight of 322.23 g/mol. Its IUPAC name is 5-(5-bromothiophen-2-yl)-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-(5-bromothiophen-2-yl)-2-propan-2-yloxybenzonitrile
PubChem CID58367148
Molecular FormulaC14H12BrNOS
Molecular Weight322.23 g/mol
Exact Mass320.98
IUPAC Name5-(5-bromothiophen-2-yl)-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2ccc(Br)s2)cc1C#N
InChIInChI=1S/C14H12BrNOS/c1-9(2)17-12-4-3-10(7-11(12)8-16)13-5-6-14(15)18-13/h3-7,9H,1-2H3
InChIKeyMFARJOUZIHWIBP-UHFFFAOYSA-N
XLogP4.84
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromothiophen-2-yl)-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-(5-bromothiophen-2-yl)-2-propan-2-yloxybenzonitrile (CID 58367148) is 5-(5-bromothiophen-2-yl)-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-(5-bromothiophen-2-yl)-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-(5-bromothiophen-2-yl)-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2ccc(Br)s2)cc1C#N.
What is the InChIKey of 5-(5-bromothiophen-2-yl)-2-propan-2-yloxybenzonitrile?
The InChIKey is MFARJOUZIHWIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNOS/c1-9(2)17-12-4-3-10(7-11(12)8-16)13-5-6-14(15)18-13/h3-7,9H,1-2H3.
What are the key properties of 5-(5-bromothiophen-2-yl)-2-propan-2-yloxybenzonitrile?
5-(5-bromothiophen-2-yl)-2-propan-2-yloxybenzonitrile has a molecular weight of 322.23 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromothiophen-2-yl)-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 58367148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).