2-methoxy-4-(2,4,6-trimethylphenyl)sulfanylbenzonitrile

C17H17NOS — CID 44564580

IUPAC2-methoxy-4-(2,4,6-trimethylphenyl)sulfanylbenzonitrile
SMILESCOc1cc(Sc2c(C)cc(C)cc2C)ccc1C#N
InChIInChI=1S/C17H17NOS/c1-11-7-12(2)17(13(3)8-11)20-15-6-5-14(10-18)16(9-15)19-4/h5-9H,1-4H3
InChIKeyYPJRESPHGOONFU-UHFFFAOYSA-N
MW283.40 g/mol
LogP4.64
Rot. Bonds3

About 2-methoxy-4-(2,4,6-trimethylphenyl)sulfanylbenzonitrile

2-methoxy-4-(2,4,6-trimethylphenyl)sulfanylbenzonitrile (PubChem CID 44564580) has the molecular formula C17H17NOS and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-methoxy-4-(2,4,6-trimethylphenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name2-methoxy-4-(2,4,6-trimethylphenyl)sulfanylbenzonitrile
PubChem CID44564580
Molecular FormulaC17H17NOS
Molecular Weight283.40 g/mol
Exact Mass283.10
IUPAC Name2-methoxy-4-(2,4,6-trimethylphenyl)sulfanylbenzonitrile
SMILESCOc1cc(Sc2c(C)cc(C)cc2C)ccc1C#N
InChIInChI=1S/C17H17NOS/c1-11-7-12(2)17(13(3)8-11)20-15-6-5-14(10-18)16(9-15)19-4/h5-9H,1-4H3
InChIKeyYPJRESPHGOONFU-UHFFFAOYSA-N
XLogP4.64
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,6-Dimethylphenylthio)-2-methoxybenzonitrile
CID 44157041
4-(Butylthio)-2-methoxybenzonitrile
CID 44564582
4-(Isopropylthio)-2-methoxybenzonitrile
CID 44157042
2-Methoxy-4-(propylthio)benzonitrile
CID 44564581
4-(Cyclopropylmethylthio)-2-methoxybenzonitrile
CID 44564583
4-(Cyclobutylmethylthio)-2-methoxybenzonitrile
CID 44564584
2-Methoxy-4-(2-methoxyphenylthio)benzonitrile
CID 44565206
4-[(4-Methoxybenzyl)thio]benzonitrile
CID 59601689
4-(Isopentylthio)-2-methoxybenzonitrile
CID 44564585
1-methoxy-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
CID 70682593
2-(3-Methoxybenzene-1-sulfonyl)-1,3,5-trimethylbenzene
CID 345608
4-Methoxy-2-phenylmethanesulfinyl-benzonitrile
CID 563778

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(2,4,6-trimethylphenyl)sulfanylbenzonitrile?
The IUPAC name of 2-methoxy-4-(2,4,6-trimethylphenyl)sulfanylbenzonitrile (CID 44564580) is 2-methoxy-4-(2,4,6-trimethylphenyl)sulfanylbenzonitrile.
What is the SMILES notation for 2-methoxy-4-(2,4,6-trimethylphenyl)sulfanylbenzonitrile?
The canonical SMILES for 2-methoxy-4-(2,4,6-trimethylphenyl)sulfanylbenzonitrile is COc1cc(Sc2c(C)cc(C)cc2C)ccc1C#N.
What is the InChIKey of 2-methoxy-4-(2,4,6-trimethylphenyl)sulfanylbenzonitrile?
The InChIKey is YPJRESPHGOONFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS/c1-11-7-12(2)17(13(3)8-11)20-15-6-5-14(10-18)16(9-15)19-4/h5-9H,1-4H3.
What are the key properties of 2-methoxy-4-(2,4,6-trimethylphenyl)sulfanylbenzonitrile?
2-methoxy-4-(2,4,6-trimethylphenyl)sulfanylbenzonitrile has a molecular weight of 283.40 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(2,4,6-trimethylphenyl)sulfanylbenzonitrile is sourced from PubChem (CID 44564580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).