2-(2-methoxyethylsulfanyl)acetonitrile

C5H9NOS — CID 43446113

IUPAC2-(2-methoxyethylsulfanyl)acetonitrile
SMILESCOCCSCC#N
InChIInChI=1S/C5H9NOS/c1-7-3-5-8-4-2-6/h3-5H2,1H3
InChIKeyRMXUIRAYUCQFTQ-UHFFFAOYSA-N
MW131.20 g/mol
LogP0.89
Rot. Bonds4

About 2-(2-methoxyethylsulfanyl)acetonitrile

2-(2-methoxyethylsulfanyl)acetonitrile (PubChem CID 43446113) has the molecular formula C5H9NOS and a molecular weight of 131.20 g/mol. Its IUPAC name is 2-(2-methoxyethylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-(2-methoxyethylsulfanyl)acetonitrile
PubChem CID43446113
Molecular FormulaC5H9NOS
Molecular Weight131.20 g/mol
Exact Mass131.04
IUPAC Name2-(2-methoxyethylsulfanyl)acetonitrile
SMILESCOCCSCC#N
InChIInChI=1S/C5H9NOS/c1-7-3-5-8-4-2-6/h3-5H2,1H3
InChIKeyRMXUIRAYUCQFTQ-UHFFFAOYSA-N
XLogP0.89
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.20
LogP ≤ 50.89
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-methoxyethylsulfanyl)acetonitrile?
The IUPAC name of 2-(2-methoxyethylsulfanyl)acetonitrile (CID 43446113) is 2-(2-methoxyethylsulfanyl)acetonitrile.
What is the SMILES notation for 2-(2-methoxyethylsulfanyl)acetonitrile?
The canonical SMILES for 2-(2-methoxyethylsulfanyl)acetonitrile is COCCSCC#N.
What is the InChIKey of 2-(2-methoxyethylsulfanyl)acetonitrile?
The InChIKey is RMXUIRAYUCQFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NOS/c1-7-3-5-8-4-2-6/h3-5H2,1H3.
What are the key properties of 2-(2-methoxyethylsulfanyl)acetonitrile?
2-(2-methoxyethylsulfanyl)acetonitrile has a molecular weight of 131.20 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylsulfanyl)acetonitrile is sourced from PubChem (CID 43446113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).