4-ethyl-5-methoxy-2-methylsulfanylbenzonitrile

C11H13NOS — CID 117296522

IUPAC4-ethyl-5-methoxy-2-methylsulfanylbenzonitrile
SMILESCCc1cc(SC)c(C#N)cc1OC
InChIInChI=1S/C11H13NOS/c1-4-8-6-11(14-3)9(7-12)5-10(8)13-2/h5-6H,4H2,1-3H3
InChIKeyHAEPKJUIDQKXSB-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.85
Rot. Bonds3

About 4-ethyl-5-methoxy-2-methylsulfanylbenzonitrile

4-ethyl-5-methoxy-2-methylsulfanylbenzonitrile (PubChem CID 117296522) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 4-ethyl-5-methoxy-2-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name4-ethyl-5-methoxy-2-methylsulfanylbenzonitrile
PubChem CID117296522
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name4-ethyl-5-methoxy-2-methylsulfanylbenzonitrile
SMILESCCc1cc(SC)c(C#N)cc1OC
InChIInChI=1S/C11H13NOS/c1-4-8-6-11(14-3)9(7-12)5-10(8)13-2/h5-6H,4H2,1-3H3
InChIKeyHAEPKJUIDQKXSB-UHFFFAOYSA-N
XLogP2.85
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dimethoxy-4-methylsulfanylbenzonitrile
CID 117298733
1-(4-ethyl-5-methoxy-2-methylsulfanylphenyl)propan-2-amine;hydrochloride
CID 15915348
1-(4-ethyl-5-methoxy-2-methylsulfanylphenyl)cyclopropan-1-amine
CID 84798779
2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)ethanamine
CID 15915366
ethyl 2-(2-cyano-4-ethyl-5-methoxyphenyl)acetate
CID 134615010
3-(5-ethyl-2-hydroxy-4-methoxyphenyl)propanenitrile
CID 84778473
3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)propan-1-ol
CID 117353833
3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanenitrile
CID 116927396
4,5-diamino-2-methylsulfanylbenzonitrile
CID 134459844
4-[(4-ethyl-2-methoxy-5-methylsulfanylphenyl)methyl]piperidine
CID 117448534
2,5-diethyl-4-methoxyphenol
CID 162375149
2-(4-bromo-5-cyano-2-methoxyphenyl)acetic acid
CID 131321390

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-methoxy-2-methylsulfanylbenzonitrile?
The IUPAC name of 4-ethyl-5-methoxy-2-methylsulfanylbenzonitrile (CID 117296522) is 4-ethyl-5-methoxy-2-methylsulfanylbenzonitrile.
What is the SMILES notation for 4-ethyl-5-methoxy-2-methylsulfanylbenzonitrile?
The canonical SMILES for 4-ethyl-5-methoxy-2-methylsulfanylbenzonitrile is CCc1cc(SC)c(C#N)cc1OC.
What is the InChIKey of 4-ethyl-5-methoxy-2-methylsulfanylbenzonitrile?
The InChIKey is HAEPKJUIDQKXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-4-8-6-11(14-3)9(7-12)5-10(8)13-2/h5-6H,4H2,1-3H3.
What are the key properties of 4-ethyl-5-methoxy-2-methylsulfanylbenzonitrile?
4-ethyl-5-methoxy-2-methylsulfanylbenzonitrile has a molecular weight of 207.30 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-methoxy-2-methylsulfanylbenzonitrile is sourced from PubChem (CID 117296522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).