2-(2-methoxyethylsulfanylmethyl)benzonitrile

C11H13NOS — CID 43414300

IUPAC2-(2-methoxyethylsulfanylmethyl)benzonitrile
SMILESCOCCSCc1ccccc1C#N
InChIInChI=1S/C11H13NOS/c1-13-6-7-14-9-11-5-3-2-4-10(11)8-12/h2-5H,6-7,9H2,1H3
InChIKeyAYVUSNBWRDDPRA-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.44
Rot. Bonds5

About 2-(2-methoxyethylsulfanylmethyl)benzonitrile

2-(2-methoxyethylsulfanylmethyl)benzonitrile (PubChem CID 43414300) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 2-(2-methoxyethylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name2-(2-methoxyethylsulfanylmethyl)benzonitrile
PubChem CID43414300
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name2-(2-methoxyethylsulfanylmethyl)benzonitrile
SMILESCOCCSCc1ccccc1C#N
InChIInChI=1S/C11H13NOS/c1-13-6-7-14-9-11-5-3-2-4-10(11)8-12/h2-5H,6-7,9H2,1H3
InChIKeyAYVUSNBWRDDPRA-UHFFFAOYSA-N
XLogP2.44
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.44
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethylsulfanylmethyl)benzonitrile?
The IUPAC name of 2-(2-methoxyethylsulfanylmethyl)benzonitrile (CID 43414300) is 2-(2-methoxyethylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 2-(2-methoxyethylsulfanylmethyl)benzonitrile?
The canonical SMILES for 2-(2-methoxyethylsulfanylmethyl)benzonitrile is COCCSCc1ccccc1C#N.
What is the InChIKey of 2-(2-methoxyethylsulfanylmethyl)benzonitrile?
The InChIKey is AYVUSNBWRDDPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-13-6-7-14-9-11-5-3-2-4-10(11)8-12/h2-5H,6-7,9H2,1H3.
What are the key properties of 2-(2-methoxyethylsulfanylmethyl)benzonitrile?
2-(2-methoxyethylsulfanylmethyl)benzonitrile has a molecular weight of 207.30 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 43414300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).