2-methylsulfanyl-2-(3-phenoxyphenyl)propanenitrile

C16H15NOS — CID 54570589

IUPAC2-methylsulfanyl-2-(3-phenoxyphenyl)propanenitrile
SMILESCSC(C)(C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C16H15NOS/c1-16(12-17,19-2)13-7-6-10-15(11-13)18-14-8-4-3-5-9-14/h3-11H,1-2H3
InChIKeyZWYYTKSCSZKYBI-UHFFFAOYSA-N
MW269.37 g/mol
LogP4.58
Rot. Bonds4

About 2-methylsulfanyl-2-(3-phenoxyphenyl)propanenitrile

2-methylsulfanyl-2-(3-phenoxyphenyl)propanenitrile (PubChem CID 54570589) has the molecular formula C16H15NOS and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-methylsulfanyl-2-(3-phenoxyphenyl)propanenitrile.

Molecular Properties

Compound Name2-methylsulfanyl-2-(3-phenoxyphenyl)propanenitrile
PubChem CID54570589
Molecular FormulaC16H15NOS
Molecular Weight269.37 g/mol
Exact Mass269.09
IUPAC Name2-methylsulfanyl-2-(3-phenoxyphenyl)propanenitrile
SMILESCSC(C)(C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C16H15NOS/c1-16(12-17,19-2)13-7-6-10-15(11-13)18-14-8-4-3-5-9-14/h3-11H,1-2H3
InChIKeyZWYYTKSCSZKYBI-UHFFFAOYSA-N
XLogP4.58
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-2-(3-phenoxyphenyl)propanenitrile?
The IUPAC name of 2-methylsulfanyl-2-(3-phenoxyphenyl)propanenitrile (CID 54570589) is 2-methylsulfanyl-2-(3-phenoxyphenyl)propanenitrile.
What is the SMILES notation for 2-methylsulfanyl-2-(3-phenoxyphenyl)propanenitrile?
The canonical SMILES for 2-methylsulfanyl-2-(3-phenoxyphenyl)propanenitrile is CSC(C)(C#N)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-methylsulfanyl-2-(3-phenoxyphenyl)propanenitrile?
The InChIKey is ZWYYTKSCSZKYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS/c1-16(12-17,19-2)13-7-6-10-15(11-13)18-14-8-4-3-5-9-14/h3-11H,1-2H3.
What are the key properties of 2-methylsulfanyl-2-(3-phenoxyphenyl)propanenitrile?
2-methylsulfanyl-2-(3-phenoxyphenyl)propanenitrile has a molecular weight of 269.37 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-2-(3-phenoxyphenyl)propanenitrile is sourced from PubChem (CID 54570589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).