3-(2-methoxyethylsulfanyl)-2-methylpropanenitrile

C7H13NOS — CID 43446100

IUPAC3-(2-methoxyethylsulfanyl)-2-methylpropanenitrile
SMILESCOCCSCC(C)C#N
InChIInChI=1S/C7H13NOS/c1-7(5-8)6-10-4-3-9-2/h7H,3-4,6H2,1-2H3
InChIKeyFDYFJFRINSUNPD-UHFFFAOYSA-N
MW159.25 g/mol
LogP1.53
Rot. Bonds5

About 3-(2-methoxyethylsulfanyl)-2-methylpropanenitrile

3-(2-methoxyethylsulfanyl)-2-methylpropanenitrile (PubChem CID 43446100) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is 3-(2-methoxyethylsulfanyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(2-methoxyethylsulfanyl)-2-methylpropanenitrile
PubChem CID43446100
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name3-(2-methoxyethylsulfanyl)-2-methylpropanenitrile
SMILESCOCCSCC(C)C#N
InChIInChI=1S/C7H13NOS/c1-7(5-8)6-10-4-3-9-2/h7H,3-4,6H2,1-2H3
InChIKeyFDYFJFRINSUNPD-UHFFFAOYSA-N
XLogP1.53
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 51.53
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 3-(2-methoxyethylsulfanyl)-2-methylpropanenitrile?
The IUPAC name of 3-(2-methoxyethylsulfanyl)-2-methylpropanenitrile (CID 43446100) is 3-(2-methoxyethylsulfanyl)-2-methylpropanenitrile.
What is the SMILES notation for 3-(2-methoxyethylsulfanyl)-2-methylpropanenitrile?
The canonical SMILES for 3-(2-methoxyethylsulfanyl)-2-methylpropanenitrile is COCCSCC(C)C#N.
What is the InChIKey of 3-(2-methoxyethylsulfanyl)-2-methylpropanenitrile?
The InChIKey is FDYFJFRINSUNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS/c1-7(5-8)6-10-4-3-9-2/h7H,3-4,6H2,1-2H3.
What are the key properties of 3-(2-methoxyethylsulfanyl)-2-methylpropanenitrile?
3-(2-methoxyethylsulfanyl)-2-methylpropanenitrile has a molecular weight of 159.25 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylsulfanyl)-2-methylpropanenitrile is sourced from PubChem (CID 43446100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).