2-(2-methoxyethylsulfanyl)-3-methylbenzonitrile

C11H13NOS — CID 107110812

IUPAC2-(2-methoxyethylsulfanyl)-3-methylbenzonitrile
SMILESCOCCSc1c(C)cccc1C#N
InChIInChI=1S/C11H13NOS/c1-9-4-3-5-10(8-12)11(9)14-7-6-13-2/h3-5H,6-7H2,1-2H3
InChIKeyFNMBIDSQSDRJEY-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.61
Rot. Bonds4

About 2-(2-methoxyethylsulfanyl)-3-methylbenzonitrile

2-(2-methoxyethylsulfanyl)-3-methylbenzonitrile (PubChem CID 107110812) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 2-(2-methoxyethylsulfanyl)-3-methylbenzonitrile.

Molecular Properties

Compound Name2-(2-methoxyethylsulfanyl)-3-methylbenzonitrile
PubChem CID107110812
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name2-(2-methoxyethylsulfanyl)-3-methylbenzonitrile
SMILESCOCCSc1c(C)cccc1C#N
InChIInChI=1S/C11H13NOS/c1-9-4-3-5-10(8-12)11(9)14-7-6-13-2/h3-5H,6-7H2,1-2H3
InChIKeyFNMBIDSQSDRJEY-UHFFFAOYSA-N
XLogP2.61
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[1-[(2-cyano-6-methylphenyl)sulfanylmethyl]cyclopropyl]acetate
CID 114000326
2-[2-(2,6-dimethylphenyl)sulfanylethylsulfanyl]-1,3-dimethylbenzene
CID 54047328
3-methyl-2-(3-methylbutan-2-ylsulfanyl)benzonitrile
CID 107749340
5-bromo-2-(2-methoxyethylsulfanyl)benzonitrile
CID 114893432
2-fluoro-6-(2-methoxyethylsulfanyl)benzonitrile
CID 71991047
3-methyl-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile
CID 107110778
2-methylbenzonitrile
CID 162098401
2-(2,4-dimethylphenyl)sulfanyl-3-methylbenzonitrile
CID 107110779
4-(2-methoxyethyl)-2-methylbenzonitrile
CID 175288707
3-methyl-2-pyridin-2-ylsulfanylbenzonitrile
CID 107110785
2-[3-(3-methoxypropylsulfanyl)propoxy]benzonitrile
CID 63856464
2-(2-cyano-6-methylphenyl)sulfanyl-2-methylpropanoic acid
CID 107109058

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethylsulfanyl)-3-methylbenzonitrile?
The IUPAC name of 2-(2-methoxyethylsulfanyl)-3-methylbenzonitrile (CID 107110812) is 2-(2-methoxyethylsulfanyl)-3-methylbenzonitrile.
What is the SMILES notation for 2-(2-methoxyethylsulfanyl)-3-methylbenzonitrile?
The canonical SMILES for 2-(2-methoxyethylsulfanyl)-3-methylbenzonitrile is COCCSc1c(C)cccc1C#N.
What is the InChIKey of 2-(2-methoxyethylsulfanyl)-3-methylbenzonitrile?
The InChIKey is FNMBIDSQSDRJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-9-4-3-5-10(8-12)11(9)14-7-6-13-2/h3-5H,6-7H2,1-2H3.
What are the key properties of 2-(2-methoxyethylsulfanyl)-3-methylbenzonitrile?
2-(2-methoxyethylsulfanyl)-3-methylbenzonitrile has a molecular weight of 207.30 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylsulfanyl)-3-methylbenzonitrile is sourced from PubChem (CID 107110812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).