2-(1-ethoxyethylsulfanyl)acetonitrile

C6H11NOS — CID 15697610

IUPAC2-(1-ethoxyethylsulfanyl)acetonitrile
SMILESCCOC(C)SCC#N
InChIInChI=1S/C6H11NOS/c1-3-8-6(2)9-5-4-7/h6H,3,5H2,1-2H3
InChIKeyFBSYFJQUZXFKKO-UHFFFAOYSA-N
MW145.23 g/mol
LogP1.63
Rot. Bonds4

About 2-(1-ethoxyethylsulfanyl)acetonitrile

2-(1-ethoxyethylsulfanyl)acetonitrile (PubChem CID 15697610) has the molecular formula C6H11NOS and a molecular weight of 145.23 g/mol. Its IUPAC name is 2-(1-ethoxyethylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-(1-ethoxyethylsulfanyl)acetonitrile
PubChem CID15697610
Molecular FormulaC6H11NOS
Molecular Weight145.23 g/mol
Exact Mass145.06
IUPAC Name2-(1-ethoxyethylsulfanyl)acetonitrile
SMILESCCOC(C)SCC#N
InChIInChI=1S/C6H11NOS/c1-3-8-6(2)9-5-4-7/h6H,3,5H2,1-2H3
InChIKeyFBSYFJQUZXFKKO-UHFFFAOYSA-N
XLogP1.63
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.23
LogP ≤ 51.63
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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Related Compounds

1-ethoxy-1-methylsulfanylethane
CID 18710050
1-(1-ethoxyethylsulfanyl)dodecane
CID 173426954
3-ethoxy-2-methylbutanenitrile
CID 14922695
1-ethoxyethylcyanamide
CID 55286094
(3S,5R)-3,5-diethoxyhexanenitrile
CID 101255665
1,1-diethoxyethane
CID 7765
CID 159597367
CID 159597367
(2S)-5,5-diethoxy-2-propan-2-ylpentanenitrile
CID 95562319
3-(diethoxymethylsilyl)propanenitrile
CID 154197522
3-(1-cyanopropan-2-ylsulfanyl)butanenitrile
CID 131859837
strontium;1-ethoxyethanol;hydride
CID 174472576
1,1-diethoxyethane;sulfane
CID 87563963

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxyethylsulfanyl)acetonitrile?
The IUPAC name of 2-(1-ethoxyethylsulfanyl)acetonitrile (CID 15697610) is 2-(1-ethoxyethylsulfanyl)acetonitrile.
What is the SMILES notation for 2-(1-ethoxyethylsulfanyl)acetonitrile?
The canonical SMILES for 2-(1-ethoxyethylsulfanyl)acetonitrile is CCOC(C)SCC#N.
What is the InChIKey of 2-(1-ethoxyethylsulfanyl)acetonitrile?
The InChIKey is FBSYFJQUZXFKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NOS/c1-3-8-6(2)9-5-4-7/h6H,3,5H2,1-2H3.
What are the key properties of 2-(1-ethoxyethylsulfanyl)acetonitrile?
2-(1-ethoxyethylsulfanyl)acetonitrile has a molecular weight of 145.23 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxyethylsulfanyl)acetonitrile is sourced from PubChem (CID 15697610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).