3-(2-methoxyethylsulfanyl)propanenitrile

C6H11NOS — CID 43446114

IUPAC3-(2-methoxyethylsulfanyl)propanenitrile
SMILESCOCCSCCC#N
InChIInChI=1S/C6H11NOS/c1-8-4-6-9-5-2-3-7/h2,4-6H2,1H3
InChIKeyHKEQRUQALSKFEA-UHFFFAOYSA-N
MW145.23 g/mol
LogP1.28
Rot. Bonds5

About 3-(2-methoxyethylsulfanyl)propanenitrile

3-(2-methoxyethylsulfanyl)propanenitrile (PubChem CID 43446114) has the molecular formula C6H11NOS and a molecular weight of 145.23 g/mol. Its IUPAC name is 3-(2-methoxyethylsulfanyl)propanenitrile.

Molecular Properties

Compound Name3-(2-methoxyethylsulfanyl)propanenitrile
PubChem CID43446114
Molecular FormulaC6H11NOS
Molecular Weight145.23 g/mol
Exact Mass145.06
IUPAC Name3-(2-methoxyethylsulfanyl)propanenitrile
SMILESCOCCSCCC#N
InChIInChI=1S/C6H11NOS/c1-8-4-6-9-5-2-3-7/h2,4-6H2,1H3
InChIKeyHKEQRUQALSKFEA-UHFFFAOYSA-N
XLogP1.28
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.23
LogP ≤ 51.28
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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Related Compounds

3-{[2-(2-Cyanoethoxy)ethyl]sulfanyl}propanenitrile
CID 220035
O-ethyl 2-cyanoethylsulfanylmethanethioate
CID 175182794
2-(1-Ethoxyethylsulfanyl)acetonitrile
CID 15697610
2-(1-Ethoxyethylsulfanyl)propanenitrile
CID 15697611
2-(1-Ethoxyethylsulfanyl)butanenitrile
CID 15697612
2-(1-Ethoxyethylsulfanyl)-2-methylpropanenitrile
CID 15697613
(2S)-2-[(1R)-1-ethoxyethyl]sulfanylbutanenitrile
CID 76764382
(2S)-2-[(1R)-1-ethoxyethyl]sulfanylpropanenitrile
CID 76764411
O-ethyl 1-cyanoethylsulfanylmethanethioate
CID 12538424
2-(1-Hydroxyethylsulfanyl)butanenitrile
CID 19078194
2-(2-Methoxyethylsulfanyl)acetonitrile
CID 43446113
O-ethyl 2-cyanopropylsulfanylmethanethioate
CID 53849514

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylsulfanyl)propanenitrile?
The IUPAC name of 3-(2-methoxyethylsulfanyl)propanenitrile (CID 43446114) is 3-(2-methoxyethylsulfanyl)propanenitrile.
What is the SMILES notation for 3-(2-methoxyethylsulfanyl)propanenitrile?
The canonical SMILES for 3-(2-methoxyethylsulfanyl)propanenitrile is COCCSCCC#N.
What is the InChIKey of 3-(2-methoxyethylsulfanyl)propanenitrile?
The InChIKey is HKEQRUQALSKFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NOS/c1-8-4-6-9-5-2-3-7/h2,4-6H2,1H3.
What are the key properties of 3-(2-methoxyethylsulfanyl)propanenitrile?
3-(2-methoxyethylsulfanyl)propanenitrile has a molecular weight of 145.23 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylsulfanyl)propanenitrile is sourced from PubChem (CID 43446114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).