2-(4-methoxy-2-methylsulfanylphenyl)-2-methylpropanenitrile

C12H15NOS — CID 84788203

IUPAC2-(4-methoxy-2-methylsulfanylphenyl)-2-methylpropanenitrile
SMILESCOc1ccc(C(C)(C)C#N)c(SC)c1
InChIInChI=1S/C12H15NOS/c1-12(2,8-13)10-6-5-9(14-3)7-11(10)15-4/h5-7H,1-4H3
InChIKeyBEJAPXQYEPJWDZ-UHFFFAOYSA-N
MW221.32 g/mol
LogP3.22
Rot. Bonds3

About 2-(4-methoxy-2-methylsulfanylphenyl)-2-methylpropanenitrile

2-(4-methoxy-2-methylsulfanylphenyl)-2-methylpropanenitrile (PubChem CID 84788203) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 2-(4-methoxy-2-methylsulfanylphenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(4-methoxy-2-methylsulfanylphenyl)-2-methylpropanenitrile
PubChem CID84788203
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name2-(4-methoxy-2-methylsulfanylphenyl)-2-methylpropanenitrile
SMILESCOc1ccc(C(C)(C)C#N)c(SC)c1
InChIInChI=1S/C12H15NOS/c1-12(2,8-13)10-6-5-9(14-3)7-11(10)15-4/h5-7H,1-4H3
InChIKeyBEJAPXQYEPJWDZ-UHFFFAOYSA-N
XLogP3.22
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-fluoro-5-methoxyphenyl)-2-hydroxypropanenitrile
CID 83389401
2-[4-amino-2-(4-methoxyphenyl)phenyl]-2-methylpropanenitrile
CID 67545771
2-(2-chloro-3-fluoro-5-methoxyphenyl)-2-methylpropanenitrile
CID 84791704
(4-methoxy-2-methylsulfanylphenyl)hydrazine
CID 130935664
2-(2,5-dimethylphenyl)sulfanyl-4-methoxybenzonitrile
CID 81303890
tert-butyl 3-(2-cyanopropan-2-yl)-5-methoxyindole-1-carboxylate
CID 71464018
3-(2,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 79137198
3-amino-3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanenitrile
CID 116940352
2-ethylsulfanyl-4-methoxy-1-(trifluoromethyl)benzene
CID 91876148
N-[(4-methoxy-2-methylsulfanylphenyl)methyl]-N-methylhydroxylamine
CID 84782925
2-amino-1-(4-methoxy-2-methylsulfanylphenyl)ethanol
CID 84782931
4-methoxy-1-[2-(4-methoxyphenyl)ethyl]-2-methylsulfanylbenzene
CID 19370417

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-methylsulfanylphenyl)-2-methylpropanenitrile?
The IUPAC name of 2-(4-methoxy-2-methylsulfanylphenyl)-2-methylpropanenitrile (CID 84788203) is 2-(4-methoxy-2-methylsulfanylphenyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(4-methoxy-2-methylsulfanylphenyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(4-methoxy-2-methylsulfanylphenyl)-2-methylpropanenitrile is COc1ccc(C(C)(C)C#N)c(SC)c1.
What is the InChIKey of 2-(4-methoxy-2-methylsulfanylphenyl)-2-methylpropanenitrile?
The InChIKey is BEJAPXQYEPJWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-12(2,8-13)10-6-5-9(14-3)7-11(10)15-4/h5-7H,1-4H3.
What are the key properties of 2-(4-methoxy-2-methylsulfanylphenyl)-2-methylpropanenitrile?
2-(4-methoxy-2-methylsulfanylphenyl)-2-methylpropanenitrile has a molecular weight of 221.32 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2-methylsulfanylphenyl)-2-methylpropanenitrile is sourced from PubChem (CID 84788203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).