4-[2-(2-methylphenoxy)phenyl]sulfanylbenzonitrile

C20H15NOS — CID 126513742

IUPAC4-[2-(2-methylphenoxy)phenyl]sulfanylbenzonitrile
SMILESCc1ccccc1Oc1ccccc1Sc1ccc(C#N)cc1
InChIInChI=1S/C20H15NOS/c1-15-6-2-3-7-18(15)22-19-8-4-5-9-20(19)23-17-12-10-16(14-21)11-13-17/h2-13H,1H3
InChIKeyMBTMNMDJVMCZAG-UHFFFAOYSA-N
MW317.41 g/mol
LogP5.81
Rot. Bonds4

About 4-[2-(2-methylphenoxy)phenyl]sulfanylbenzonitrile

4-[2-(2-methylphenoxy)phenyl]sulfanylbenzonitrile (PubChem CID 126513742) has the molecular formula C20H15NOS and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-[2-(2-methylphenoxy)phenyl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[2-(2-methylphenoxy)phenyl]sulfanylbenzonitrile
PubChem CID126513742
Molecular FormulaC20H15NOS
Molecular Weight317.41 g/mol
Exact Mass317.09
IUPAC Name4-[2-(2-methylphenoxy)phenyl]sulfanylbenzonitrile
SMILESCc1ccccc1Oc1ccccc1Sc1ccc(C#N)cc1
InChIInChI=1S/C20H15NOS/c1-15-6-2-3-7-18(15)22-19-8-4-5-9-20(19)23-17-12-10-16(14-21)11-13-17/h2-13H,1H3
InChIKeyMBTMNMDJVMCZAG-UHFFFAOYSA-N
XLogP5.81
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.41
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylphenoxy)phenyl]sulfanylbenzonitrile?
The IUPAC name of 4-[2-(2-methylphenoxy)phenyl]sulfanylbenzonitrile (CID 126513742) is 4-[2-(2-methylphenoxy)phenyl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[2-(2-methylphenoxy)phenyl]sulfanylbenzonitrile?
The canonical SMILES for 4-[2-(2-methylphenoxy)phenyl]sulfanylbenzonitrile is Cc1ccccc1Oc1ccccc1Sc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(2-methylphenoxy)phenyl]sulfanylbenzonitrile?
The InChIKey is MBTMNMDJVMCZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NOS/c1-15-6-2-3-7-18(15)22-19-8-4-5-9-20(19)23-17-12-10-16(14-21)11-13-17/h2-13H,1H3.
What are the key properties of 4-[2-(2-methylphenoxy)phenyl]sulfanylbenzonitrile?
4-[2-(2-methylphenoxy)phenyl]sulfanylbenzonitrile has a molecular weight of 317.41 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylphenoxy)phenyl]sulfanylbenzonitrile is sourced from PubChem (CID 126513742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).