2-(1-ethoxyethylsulfanyl)-2-methylpropanenitrile

C8H15NOS — CID 15697613

IUPAC2-(1-ethoxyethylsulfanyl)-2-methylpropanenitrile
SMILESCCOC(C)SC(C)(C)C#N
InChIInChI=1S/C8H15NOS/c1-5-10-7(2)11-8(3,4)6-9/h7H,5H2,1-4H3
InChIKeyCBDCVKZEKMVRAX-UHFFFAOYSA-N
MW173.28 g/mol
LogP2.40
Rot. Bonds4

About 2-(1-ethoxyethylsulfanyl)-2-methylpropanenitrile

2-(1-ethoxyethylsulfanyl)-2-methylpropanenitrile (PubChem CID 15697613) has the molecular formula C8H15NOS and a molecular weight of 173.28 g/mol. Its IUPAC name is 2-(1-ethoxyethylsulfanyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(1-ethoxyethylsulfanyl)-2-methylpropanenitrile
PubChem CID15697613
Molecular FormulaC8H15NOS
Molecular Weight173.28 g/mol
Exact Mass173.09
IUPAC Name2-(1-ethoxyethylsulfanyl)-2-methylpropanenitrile
SMILESCCOC(C)SC(C)(C)C#N
InChIInChI=1S/C8H15NOS/c1-5-10-7(2)11-8(3,4)6-9/h7H,5H2,1-4H3
InChIKeyCBDCVKZEKMVRAX-UHFFFAOYSA-N
XLogP2.40
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxyethylsulfanyl)-2-methylpropanenitrile?
The IUPAC name of 2-(1-ethoxyethylsulfanyl)-2-methylpropanenitrile (CID 15697613) is 2-(1-ethoxyethylsulfanyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(1-ethoxyethylsulfanyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(1-ethoxyethylsulfanyl)-2-methylpropanenitrile is CCOC(C)SC(C)(C)C#N.
What is the InChIKey of 2-(1-ethoxyethylsulfanyl)-2-methylpropanenitrile?
The InChIKey is CBDCVKZEKMVRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NOS/c1-5-10-7(2)11-8(3,4)6-9/h7H,5H2,1-4H3.
What are the key properties of 2-(1-ethoxyethylsulfanyl)-2-methylpropanenitrile?
2-(1-ethoxyethylsulfanyl)-2-methylpropanenitrile has a molecular weight of 173.28 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxyethylsulfanyl)-2-methylpropanenitrile is sourced from PubChem (CID 15697613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).